3-(14-methylpentadecoxy)propane-1,2-diol

C19H40O3 — CID 86006798

IUPAC3-(14-methylpentadecoxy)propane-1,2-diol
SMILESCC(C)CCCCCCCCCCCCCOCC(O)CO
InChIInChI=1S/C19H40O3/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-22-17-19(21)16-20/h18-21H,3-17H2,1-2H3
InChIKeyICVVIXOCGYYOMR-UHFFFAOYSA-N
MW316.53 g/mol
LogP4.69
Rot. Bonds17

About 3-(14-methylpentadecoxy)propane-1,2-diol

3-(14-methylpentadecoxy)propane-1,2-diol (PubChem CID 86006798) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is 3-(14-methylpentadecoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(14-methylpentadecoxy)propane-1,2-diol
PubChem CID86006798
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Name3-(14-methylpentadecoxy)propane-1,2-diol
SMILESCC(C)CCCCCCCCCCCCCOCC(O)CO
InChIInChI=1S/C19H40O3/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-22-17-19(21)16-20/h18-21H,3-17H2,1-2H3
InChIKeyICVVIXOCGYYOMR-UHFFFAOYSA-N
XLogP4.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(14-methylpentadecoxy)propane-1,2-diol?
The IUPAC name of 3-(14-methylpentadecoxy)propane-1,2-diol (CID 86006798) is 3-(14-methylpentadecoxy)propane-1,2-diol.
What is the SMILES notation for 3-(14-methylpentadecoxy)propane-1,2-diol?
The canonical SMILES for 3-(14-methylpentadecoxy)propane-1,2-diol is CC(C)CCCCCCCCCCCCCOCC(O)CO.
What is the InChIKey of 3-(14-methylpentadecoxy)propane-1,2-diol?
The InChIKey is ICVVIXOCGYYOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-22-17-19(21)16-20/h18-21H,3-17H2,1-2H3.
What are the key properties of 3-(14-methylpentadecoxy)propane-1,2-diol?
3-(14-methylpentadecoxy)propane-1,2-diol has a molecular weight of 316.53 g/mol, XLogP of 4.69, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-methylpentadecoxy)propane-1,2-diol is sourced from PubChem (CID 86006798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).