(Z)-octadec-9-enoic acid;propane-1,2-diol

C21H42O4 — CID 6441020

IUPAC(Z)-octadec-9-enoic acid;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3/b10-9-;
InChIKeyFWNZKPKGBYWNJO-KVVVOXFISA-N
MW358.56 g/mol
LogP5.47
Rot. Bonds16

About (Z)-octadec-9-enoic acid;propane-1,2-diol

(Z)-octadec-9-enoic acid;propane-1,2-diol (PubChem CID 6441020) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;propane-1,2-diol.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;propane-1,2-diol
PubChem CID6441020
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name(Z)-octadec-9-enoic acid;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3/b10-9-;
InChIKeyFWNZKPKGBYWNJO-KVVVOXFISA-N
XLogP5.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoic acid;propane-1,2-diol?
The IUPAC name of (Z)-octadec-9-enoic acid;propane-1,2-diol (CID 6441020) is (Z)-octadec-9-enoic acid;propane-1,2-diol.
What is the SMILES notation for (Z)-octadec-9-enoic acid;propane-1,2-diol?
The canonical SMILES for (Z)-octadec-9-enoic acid;propane-1,2-diol is CC(O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-octadec-9-enoic acid;propane-1,2-diol?
The InChIKey is FWNZKPKGBYWNJO-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3/b10-9-;.
What are the key properties of (Z)-octadec-9-enoic acid;propane-1,2-diol?
(Z)-octadec-9-enoic acid;propane-1,2-diol has a molecular weight of 358.56 g/mol, XLogP of 5.47, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;propane-1,2-diol is sourced from PubChem (CID 6441020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).