6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane

C22H46O4 — CID 162169211

IUPAC6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
SMILESCC(C)CCOC(C)C.CC(C)CCOCCCC(=O)CCOC(C)C
InChIInChI=1S/C14H28O3.C8H18O/c1-12(2)7-10-16-9-5-6-14(15)8-11-17-13(3)4;1-7(2)5-6-9-8(3)4/h12-13H,5-11H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyZNOCUZGIXRZYDO-UHFFFAOYSA-N
MW374.61 g/mol
LogP5.67
Rot. Bonds15

About 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane

6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane (PubChem CID 162169211) has the molecular formula C22H46O4 and a molecular weight of 374.61 g/mol. Its IUPAC name is 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane.

Molecular Properties

Compound Name6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
PubChem CID162169211
Molecular FormulaC22H46O4
Molecular Weight374.61 g/mol
Exact Mass374.34
IUPAC Name6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
SMILESCC(C)CCOC(C)C.CC(C)CCOCCCC(=O)CCOC(C)C
InChIInChI=1S/C14H28O3.C8H18O/c1-12(2)7-10-16-9-5-6-14(15)8-11-17-13(3)4;1-7(2)5-6-9-8(3)4/h12-13H,5-11H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyZNOCUZGIXRZYDO-UHFFFAOYSA-N
XLogP5.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
1-(3-methylbutoxy)heptan-4-one
CID 61484387
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
1-(2-methylpropoxy)-6-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]hexan-3-one
CID 161342010
propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469653
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
1-bromo-4-propan-2-yloxybutan-2-one
CID 15016566
4-propan-2-yloxy-1-sulfanylbutan-2-one
CID 158803433
4-(3-methylbutoxy)-1-[3-(propan-2-yloxymethyl)azetidin-1-yl]butan-1-one
CID 156820437
6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
CID 158471590
5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one
CID 161336615

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane?
The IUPAC name of 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane (CID 162169211) is 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane.
What is the SMILES notation for 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane?
The canonical SMILES for 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane is CC(C)CCOC(C)C.CC(C)CCOCCCC(=O)CCOC(C)C.
What is the InChIKey of 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane?
The InChIKey is ZNOCUZGIXRZYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3.C8H18O/c1-12(2)7-10-16-9-5-6-14(15)8-11-17-13(3)4;1-7(2)5-6-9-8(3)4/h12-13H,5-11H2,1-4H3;7-8H,5-6H2,1-4H3.
What are the key properties of 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane?
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane has a molecular weight of 374.61 g/mol, XLogP of 5.67, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane is sourced from PubChem (CID 162169211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).