ethanol;(Z)-octadec-9-enoic acid

C20H40O3 — CID 86591822

IUPACethanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCO
InChIInChI=1S/C18H34O2.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,2H2,1H3/b10-9-;
InChIKeyHSBFHUOJEGKWRL-KVVVOXFISA-N
MW328.54 g/mol
LogP6.11
Rot. Bonds15

About ethanol;(Z)-octadec-9-enoic acid

ethanol;(Z)-octadec-9-enoic acid (PubChem CID 86591822) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is ethanol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Nameethanol;(Z)-octadec-9-enoic acid
PubChem CID86591822
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Nameethanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCO
InChIInChI=1S/C18H34O2.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,2H2,1H3/b10-9-;
InChIKeyHSBFHUOJEGKWRL-KVVVOXFISA-N
XLogP6.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of ethanol;(Z)-octadec-9-enoic acid?
The IUPAC name of ethanol;(Z)-octadec-9-enoic acid (CID 86591822) is ethanol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for ethanol;(Z)-octadec-9-enoic acid?
The canonical SMILES for ethanol;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCO.
What is the InChIKey of ethanol;(Z)-octadec-9-enoic acid?
The InChIKey is HSBFHUOJEGKWRL-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,2H2,1H3/b10-9-;.
What are the key properties of ethanol;(Z)-octadec-9-enoic acid?
ethanol;(Z)-octadec-9-enoic acid has a molecular weight of 328.54 g/mol, XLogP of 6.11, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 86591822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).