3-methylheptadecane-1,2-diol

C18H38O2 — CID 22712935

IUPAC3-methylheptadecane-1,2-diol
SMILESCCCCCCCCCCCCCCC(C)C(O)CO
InChIInChI=1S/C18H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)18(20)16-19/h17-20H,3-16H2,1-2H3
InChIKeyKSEGTNVNTCGYOI-UHFFFAOYSA-N
MW286.50 g/mol
LogP5.07
Rot. Bonds15

About 3-methylheptadecane-1,2-diol

3-methylheptadecane-1,2-diol (PubChem CID 22712935) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 3-methylheptadecane-1,2-diol.

Molecular Properties

Compound Name3-methylheptadecane-1,2-diol
PubChem CID22712935
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name3-methylheptadecane-1,2-diol
SMILESCCCCCCCCCCCCCCC(C)C(O)CO
InChIInChI=1S/C18H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)18(20)16-19/h17-20H,3-16H2,1-2H3
InChIKeyKSEGTNVNTCGYOI-UHFFFAOYSA-N
XLogP5.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylheptadecane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Octyldodecanol
CID 21414
1,2-Hexadecanediol
CID 98037
2-Methyl-1-hexadecanol
CID 17218
Isostearyl Alcohol EX
CID 62825
2-Hexyl-1-decanol
CID 95337
1,2-Octadecanediol
CID 89314
Dihydrophytol
CID 102459
7-Ethyl-2-methyl-4-undecanol
CID 97948
3-Octanol, 6-ethyl-
CID 140601
5-Ethyl-2-nonanol
CID 7634
Decyltetradecanol
CID 93875
Phytantriol
CID 3018525

Frequently Asked Questions

What is the IUPAC name of 3-methylheptadecane-1,2-diol?
The IUPAC name of 3-methylheptadecane-1,2-diol (CID 22712935) is 3-methylheptadecane-1,2-diol.
What is the SMILES notation for 3-methylheptadecane-1,2-diol?
The canonical SMILES for 3-methylheptadecane-1,2-diol is CCCCCCCCCCCCCCC(C)C(O)CO.
What is the InChIKey of 3-methylheptadecane-1,2-diol?
The InChIKey is KSEGTNVNTCGYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)18(20)16-19/h17-20H,3-16H2,1-2H3.
What are the key properties of 3-methylheptadecane-1,2-diol?
3-methylheptadecane-1,2-diol has a molecular weight of 286.50 g/mol, XLogP of 5.07, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptadecane-1,2-diol is sourced from PubChem (CID 22712935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).