6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one

C114H232O20 — CID 157257614

IUPAC6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one
SMILESCC(C)CCCCCOC(=O)C(C)C.CC(C)CCCCCOCC(=O)C(C)C.CC(C)CCCCCOCCC(=O)C(C)C.CC(C)CCCCOCC(=O)C(C)C.CC(C)CCOCC(=O)C(C)C.CC(C)CCOCCCCOCC(=O)C(C)C.CC(C)CCOCCCOCC(=O)C(C)C.CC(C)CCOCCOCCC(C)C.CC(C)CCO[C@H](C)[C@@H](C)OCCC(C)C
InChIInChI=1S/C14H28O3.C14H30O2.C14H28O2.C13H26O3.C13H26O2.C12H26O2.2C12H24O2.C10H20O2/c1-12(2)7-10-16-8-5-6-9-17-11-14(15)13(3)4;1-11(2)7-9-15-13(5)14(6)16-10-8-12(3)4;1-12(2)8-6-5-7-10-16-11-9-14(15)13(3)4;1-11(2)6-9-15-7-5-8-16-10-13(14)12(3)4;1-11(2)8-6-5-7-9-15-10-13(14)12(3)4;1-11(2)5-7-13-9-10-14-8-6-12(3)4;1-10(2)7-5-6-8-14-9-12(13)11(3)4;1-10(2)8-6-5-7-9-14-12(13)11(3)4;1-8(2)5-6-12-7-10(11)9(3)4/h12-13H,5-11H2,1-4H3;11-14H,7-10H2,1-6H3;12-13H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;2*10-11H,5-9H2,1-4H3;8-9H,5-7H2,1-4H3/t;13-,14-;;;;;;;/m.1......./s1
InChIKeyAXBOLTHYKFCTJD-ZXWIAWLNSA-N
MW1923.09 g/mol
LogP28.76
Rot. Bonds79

About 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one

6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one (PubChem CID 157257614) has the molecular formula C114H232O20 and a molecular weight of 1923.09 g/mol. Its IUPAC name is 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one.

Molecular Properties

Compound Name6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one
PubChem CID157257614
Molecular FormulaC114H232O20
Molecular Weight1923.09 g/mol
Exact Mass1921.71
IUPAC Name6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one
SMILESCC(C)CCCCCOC(=O)C(C)C.CC(C)CCCCCOCC(=O)C(C)C.CC(C)CCCCCOCCC(=O)C(C)C.CC(C)CCCCOCC(=O)C(C)C.CC(C)CCOCC(=O)C(C)C.CC(C)CCOCCCCOCC(=O)C(C)C.CC(C)CCOCCCOCC(=O)C(C)C.CC(C)CCOCCOCCC(C)C.CC(C)CCO[C@H](C)[C@@H](C)OCCC(C)C
InChIInChI=1S/C14H28O3.C14H30O2.C14H28O2.C13H26O3.C13H26O2.C12H26O2.2C12H24O2.C10H20O2/c1-12(2)7-10-16-8-5-6-9-17-11-14(15)13(3)4;1-11(2)7-9-15-13(5)14(6)16-10-8-12(3)4;1-12(2)8-6-5-7-10-16-11-9-14(15)13(3)4;1-11(2)6-9-15-7-5-8-16-10-13(14)12(3)4;1-11(2)8-6-5-7-9-15-10-13(14)12(3)4;1-11(2)5-7-13-9-10-14-8-6-12(3)4;1-10(2)7-5-6-8-14-9-12(13)11(3)4;1-10(2)8-6-5-7-9-14-12(13)11(3)4;1-8(2)5-6-12-7-10(11)9(3)4/h12-13H,5-11H2,1-4H3;11-14H,7-10H2,1-6H3;12-13H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;2*10-11H,5-9H2,1-4H3;8-9H,5-7H2,1-4H3/t;13-,14-;;;;;;;/m.1......./s1
InChIKeyAXBOLTHYKFCTJD-ZXWIAWLNSA-N
XLogP28.76
TPSA239.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds79
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.09
LogP ≤ 528.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one with MolForge

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Related Compounds

3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate
CID 171053377
4-methyl-1-(6-methylheptoxy)pentan-3-one
CID 118441422
3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate
CID 140899152
2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one
CID 170679761
2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
CID 164970854
2,8-dimethylnonan-3-one;2-(3-methylbutoxy)ethyl 2-methylpropanoate;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butan-2-one;4-methyl-1-[2-(3-methylbutoxy)ethoxy]pentan-3-one;4-methyl-1-(3-methylbutoxy)pentan-3-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;4-methyl-1-(7-methylocta-2,4-diynoxy)pentan-3-one;3-methyl-1-(7-methyloctoxy)butan-2-one;3-methyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one;3-methyl-1-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]butan-2-one;3-methyl-1-[5-[methyl(propan-2-yl)amino]pentoxy]butan-2-one
CID 161319939
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one
CID 157179332
1-[3-(3-hydroxy-6-methylheptoxy)propoxy]-3-methylbutan-2-one;3-methyl-1-[2-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxyethoxy]butan-2-one;3-methyl-1-[2-[(2S,3S)-3-(3-methylbutoxy)butan-2-yl]oxyethoxy]butan-2-one;3-methyl-1-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butan-2-one;3-methyl-1-[3-(6-methylheptoxy)propoxy]butan-2-one;3-methyl-1-[4-(5-methylhexoxy)butoxy]butan-2-one;3-methyl-1-[3-(5-methylhexoxy)propoxy]butan-2-one;3-methyl-1-(7-methylocta-2,4-diynoxy)butan-2-one;2-methyl-6-(7-methylocta-2,4-diynoxy)hexan-3-one;4-methyl-1-(7-methylocta-2,4-diynoxy)pentan-3-one;3-methyl-1-(7-methyloctoxy)butan-2-one;3-methyl-1-[4-(4-methylpentoxy)butoxy]butan-2-one;3-methyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one;3-methyl-1-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethoxy]butan-2-one;3-methyl-1-[5-[methyl(propan-2-yl)amino]pentoxy]butan-2-one;3-methyl-1-[3-(3,3,6-trimethylheptoxy)propoxy]butan-2-one
CID 160580094
3-(8-methylnonoxy)propanoic acid
CID 21270829
6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate
CID 175479097
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one?
The IUPAC name of 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one (CID 157257614) is 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one.
What is the SMILES notation for 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one?
The canonical SMILES for 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one is CC(C)CCCCCOC(=O)C(C)C.CC(C)CCCCCOCC(=O)C(C)C.CC(C)CCCCCOCCC(=O)C(C)C.CC(C)CCCCOCC(=O)C(C)C.CC(C)CCOCC(=O)C(C)C.CC(C)CCOCCCCOCC(=O)C(C)C.CC(C)CCOCCCOCC(=O)C(C)C.CC(C)CCOCCOCCC(C)C.CC(C)CCO[C@H](C)[C@@H](C)OCCC(C)C.
What is the InChIKey of 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one?
The InChIKey is AXBOLTHYKFCTJD-ZXWIAWLNSA-N. The full InChI is InChI=1S/C14H28O3.C14H30O2.C14H28O2.C13H26O3.C13H26O2.C12H26O2.2C12H24O2.C10H20O2/c1-12(2)7-10-16-8-5-6-9-17-11-14(15)13(3)4;1-11(2)7-9-15-13(5)14(6)16-10-8-12(3)4;1-12(2)8-6-5-7-10-16-11-9-14(15)13(3)4;1-11(2)6-9-15-7-5-8-16-10-13(14)12(3)4;1-11(2)8-6-5-7-9-15-10-13(14)12(3)4;1-11(2)5-7-13-9-10-14-8-6-12(3)4;1-10(2)7-5-6-8-14-9-12(13)11(3)4;1-10(2)8-6-5-7-9-14-12(13)11(3)4;1-8(2)5-6-12-7-10(11)9(3)4/h12-13H,5-11H2,1-4H3;11-14H,7-10H2,1-6H3;12-13H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;2*10-11H,5-9H2,1-4H3;8-9H,5-7H2,1-4H3/t;13-,14-;;;;;;;/m.1......./s1.
What are the key properties of 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one?
6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one has a molecular weight of 1923.09 g/mol, XLogP of 28.76, 79 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one is sourced from PubChem (CID 157257614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).