3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol

C57H124O7 — CID 159002679

IUPAC3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol
SMILESCC(C)CCCOCC(CO)C(C)C.CC(C)CCCOCC(O)CC(C)C.CC(C)CCCOCCC(C)C.CC(C)CCCOCCCC(C)C.CC(C)CCOCCC(C)C
InChIInChI=1S/2C12H26O2.C12H26O.C11H24O.C10H22O/c1-10(2)6-5-7-14-9-12(8-13)11(3)4;1-10(2)6-5-7-14-9-12(13)8-11(3)4;1-11(2)7-5-9-13-10-6-8-12(3)4;1-10(2)6-5-8-12-9-7-11(3)4;1-9(2)5-7-11-8-6-10(3)4/h2*10-13H,5-9H2,1-4H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3
InChIKeyJRNKAFFSPNGCRF-UHFFFAOYSA-N
MW921.61 g/mol
LogP16.01
Rot. Bonds37

About 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol

3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol (PubChem CID 159002679) has the molecular formula C57H124O7 and a molecular weight of 921.61 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol
PubChem CID159002679
Molecular FormulaC57H124O7
Molecular Weight921.61 g/mol
Exact Mass920.93
IUPAC Name3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol
SMILESCC(C)CCCOCC(CO)C(C)C.CC(C)CCCOCC(O)CC(C)C.CC(C)CCCOCCC(C)C.CC(C)CCCOCCCC(C)C.CC(C)CCOCCC(C)C
InChIInChI=1S/2C12H26O2.C12H26O.C11H24O.C10H22O/c1-10(2)6-5-7-14-9-12(8-13)11(3)4;1-10(2)6-5-7-14-9-12(13)8-11(3)4;1-11(2)7-5-9-13-10-6-8-12(3)4;1-10(2)6-5-8-12-9-7-11(3)4;1-9(2)5-7-11-8-6-10(3)4/h2*10-13H,5-9H2,1-4H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3
InChIKeyJRNKAFFSPNGCRF-UHFFFAOYSA-N
XLogP16.01
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.61
LogP ≤ 516.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol with MolForge

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Related Compounds

3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol
CID 71375851
3-methyl-2-[2-(2-methylpropoxy)ethyl]butan-1-ol
CID 106459451
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
2,4-dimethylpentane;methane;4-methyl-1-(2-methylpropoxy)pentane;2-methylpropane
CID 158163222
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
1-[2-(2-butoxyethoxy)ethoxy]-6-methylheptan-4-ol
CID 104565835
1-(ethoxyamino)-3-(4-methylpentoxy)propan-2-ol
CID 60702220
1-(2,3-dimethylbutoxy)-4-methylpentane
CID 157134146
3,4-dimethyl-1-(2-methylpropoxy)pentane;4-methyl-1-(2-methylpropoxy)pentane
CID 159973064
(2S)-6-methyl-2-propan-2-ylheptan-1-ol
CID 167319814
1-chloro-3-(8-methylnonoxy)propan-2-ol
CID 141326416
11-methyl-1-propoxydodecane;propane-1,2-diol
CID 88605951

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol?
The IUPAC name of 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol (CID 159002679) is 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol.
What is the SMILES notation for 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol?
The canonical SMILES for 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol is CC(C)CCCOCC(CO)C(C)C.CC(C)CCCOCC(O)CC(C)C.CC(C)CCCOCCC(C)C.CC(C)CCCOCCCC(C)C.CC(C)CCOCCC(C)C.
What is the InChIKey of 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol?
The InChIKey is JRNKAFFSPNGCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H26O2.C12H26O.C11H24O.C10H22O/c1-10(2)6-5-7-14-9-12(8-13)11(3)4;1-10(2)6-5-7-14-9-12(13)8-11(3)4;1-11(2)7-5-9-13-10-6-8-12(3)4;1-10(2)6-5-8-12-9-7-11(3)4;1-9(2)5-7-11-8-6-10(3)4/h2*10-13H,5-9H2,1-4H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3.
What are the key properties of 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol?
3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol has a molecular weight of 921.61 g/mol, XLogP of 16.01, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbutoxy)butane;4-methyl-1-(3-methylbutoxy)pentane;3-methyl-2-(4-methylpentoxymethyl)butan-1-ol;4-methyl-1-(4-methylpentoxy)pentane;4-methyl-1-(4-methylpentoxy)pentan-2-ol is sourced from PubChem (CID 159002679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).