3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol

C20H40O3 — CID 78200754

IUPAC3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol
SMILESCC(CCCC(=CCO)CO)CCCC(C)CCCC(C)(C)O
InChIInChI=1S/C20H40O3/c1-17(10-6-12-19(16-22)13-15-21)8-5-9-18(2)11-7-14-20(3,4)23/h13,17-18,21-23H,5-12,14-16H2,1-4H3
InChIKeyAKXRSPSASWQOHJ-UHFFFAOYSA-N
MW328.54 g/mol
LogP4.45
Rot. Bonds14

About 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol

3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol (PubChem CID 78200754) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol
PubChem CID78200754
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol
SMILESCC(CCCC(=CCO)CO)CCCC(C)CCCC(C)(C)O
InChIInChI=1S/C20H40O3/c1-17(10-6-12-19(16-22)13-15-21)8-5-9-18(2)11-7-14-20(3,4)23/h13,17-18,21-23H,5-12,14-16H2,1-4H3
InChIKeyAKXRSPSASWQOHJ-UHFFFAOYSA-N
XLogP4.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol?
The IUPAC name of 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol (CID 78200754) is 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol.
What is the SMILES notation for 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol?
The canonical SMILES for 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol is CC(CCCC(=CCO)CO)CCCC(C)CCCC(C)(C)O.
What is the InChIKey of 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol?
The InChIKey is AKXRSPSASWQOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-17(10-6-12-19(16-22)13-15-21)8-5-9-18(2)11-7-14-20(3,4)23/h13,17-18,21-23H,5-12,14-16H2,1-4H3.
What are the key properties of 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol?
3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol has a molecular weight of 328.54 g/mol, XLogP of 4.45, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol is sourced from PubChem (CID 78200754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).