octadecane-1,3,18-triol

C18H38O3 — CID 90439804

IUPACoctadecane-1,3,18-triol
SMILESOCCCCCCCCCCCCCCCC(O)CCO
InChIInChI=1S/C18H38O3/c19-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21)15-17-20/h18-21H,1-17H2
InChIKeyPTYZNIMPOBOYAF-UHFFFAOYSA-N
MW302.50 g/mol
LogP4.18
Rot. Bonds17

About octadecane-1,3,18-triol

octadecane-1,3,18-triol (PubChem CID 90439804) has the molecular formula C18H38O3 and a molecular weight of 302.50 g/mol. Its IUPAC name is octadecane-1,3,18-triol.

Molecular Properties

Compound Nameoctadecane-1,3,18-triol
PubChem CID90439804
Molecular FormulaC18H38O3
Molecular Weight302.50 g/mol
Exact Mass302.28
IUPAC Nameoctadecane-1,3,18-triol
SMILESOCCCCCCCCCCCCCCCC(O)CCO
InChIInChI=1S/C18H38O3/c19-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21)15-17-20/h18-21H,1-17H2
InChIKeyPTYZNIMPOBOYAF-UHFFFAOYSA-N
XLogP4.18
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.50
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecane-1,3,16-triol
CID 90439794
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
tridecane-1,4,13-triol
CID 90439734
undecane-1,1,9,11-tetrol
CID 123331969
tetradecane-1,11-diol
CID 11390599
docosane-1,11-diol
CID 54487610
17-methyloctadecane-1,11-diol
CID 91311361
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922
icosane-1,9-diol
CID 22758044

Frequently Asked Questions

What is the IUPAC name of octadecane-1,3,18-triol?
The IUPAC name of octadecane-1,3,18-triol (CID 90439804) is octadecane-1,3,18-triol.
What is the SMILES notation for octadecane-1,3,18-triol?
The canonical SMILES for octadecane-1,3,18-triol is OCCCCCCCCCCCCCCCC(O)CCO.
What is the InChIKey of octadecane-1,3,18-triol?
The InChIKey is PTYZNIMPOBOYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3/c19-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21)15-17-20/h18-21H,1-17H2.
What are the key properties of octadecane-1,3,18-triol?
octadecane-1,3,18-triol has a molecular weight of 302.50 g/mol, XLogP of 4.18, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane-1,3,18-triol is sourced from PubChem (CID 90439804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).