2-pentadecylpropane-1,3-diol

C18H38O2 — CID 91351654

IUPAC2-pentadecylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(CO)CO
InChIInChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-19)17-20/h18-20H,2-17H2,1H3
InChIKeyKQLGBVPBNZMUEY-UHFFFAOYSA-N
MW286.50 g/mol
LogP5.07
Rot. Bonds16

About 2-pentadecylpropane-1,3-diol

2-pentadecylpropane-1,3-diol (PubChem CID 91351654) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 2-pentadecylpropane-1,3-diol.

Molecular Properties

Compound Name2-pentadecylpropane-1,3-diol
PubChem CID91351654
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name2-pentadecylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(CO)CO
InChIInChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-19)17-20/h18-20H,2-17H2,1H3
InChIKeyKQLGBVPBNZMUEY-UHFFFAOYSA-N
XLogP5.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
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'}

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Related Compounds

2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentyltridecan-1-ol
CID 19896300
2-nonylundecan-1-ol
CID 14397092
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857
ethanol;2-heptylnonan-1-ol
CID 122482877
(2S)-2-propyldecan-1-ol
CID 10176571
2-propyldodecan-1-ol
CID 14438908
2-ethyldodecan-1-ol
CID 545553
2-propylheptadecan-1-ol
CID 137441509

Frequently Asked Questions

What is the IUPAC name of 2-pentadecylpropane-1,3-diol?
The IUPAC name of 2-pentadecylpropane-1,3-diol (CID 91351654) is 2-pentadecylpropane-1,3-diol.
What is the SMILES notation for 2-pentadecylpropane-1,3-diol?
The canonical SMILES for 2-pentadecylpropane-1,3-diol is CCCCCCCCCCCCCCCC(CO)CO.
What is the InChIKey of 2-pentadecylpropane-1,3-diol?
The InChIKey is KQLGBVPBNZMUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-19)17-20/h18-20H,2-17H2,1H3.
What are the key properties of 2-pentadecylpropane-1,3-diol?
2-pentadecylpropane-1,3-diol has a molecular weight of 286.50 g/mol, XLogP of 5.07, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecylpropane-1,3-diol is sourced from PubChem (CID 91351654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).