2-methylheptadecane-2,3-diol

C18H38O2 — CID 90439823

IUPAC2-methylheptadecane-2,3-diol
SMILESCCCCCCCCCCCCCCC(O)C(C)(C)O
InChIInChI=1S/C18H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(2,3)20/h17,19-20H,4-16H2,1-3H3
InChIKeyJMTPKYFSZVOAIE-UHFFFAOYSA-N
MW286.50 g/mol
LogP5.21
Rot. Bonds14

About 2-methylheptadecane-2,3-diol

2-methylheptadecane-2,3-diol (PubChem CID 90439823) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 2-methylheptadecane-2,3-diol.

Molecular Properties

Compound Name2-methylheptadecane-2,3-diol
PubChem CID90439823
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name2-methylheptadecane-2,3-diol
SMILESCCCCCCCCCCCCCCC(O)C(C)(C)O
InChIInChI=1S/C18H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(2,3)20/h17,19-20H,4-16H2,1-3H3
InChIKeyJMTPKYFSZVOAIE-UHFFFAOYSA-N
XLogP5.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyldodecane-2,3-diol
CID 90439854
3-methyldodecane-3,4-diol
CID 103448703
13-methyltetradecane-1,12,13-triol
CID 90439785
16-methylheptadecane-1,15,16-triol
CID 90439756
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
8-pentylhexadecane-8,9-diol
CID 141007443
7-heptyltetradecane-6,7,8-triol
CID 57173572
10-heptylicosane-9,10,11-triol
CID 91021869
(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105
3,3-diethyldecan-4-ol
CID 150278197
(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470
3-aminohenicosane-3,4-diol
CID 87769820

Frequently Asked Questions

What is the IUPAC name of 2-methylheptadecane-2,3-diol?
The IUPAC name of 2-methylheptadecane-2,3-diol (CID 90439823) is 2-methylheptadecane-2,3-diol.
What is the SMILES notation for 2-methylheptadecane-2,3-diol?
The canonical SMILES for 2-methylheptadecane-2,3-diol is CCCCCCCCCCCCCCC(O)C(C)(C)O.
What is the InChIKey of 2-methylheptadecane-2,3-diol?
The InChIKey is JMTPKYFSZVOAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(2,3)20/h17,19-20H,4-16H2,1-3H3.
What are the key properties of 2-methylheptadecane-2,3-diol?
2-methylheptadecane-2,3-diol has a molecular weight of 286.50 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptadecane-2,3-diol is sourced from PubChem (CID 90439823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).