octadec-9-enoic acid;phenylmethanol

C25H42O3 — CID 67916229

IUPACoctadec-9-enoic acid;phenylmethanol
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.OCc1ccccc1
InChIInChI=1S/C18H34O2.C7H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-6-7-4-2-1-3-5-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5,8H,6H2
InChIKeyKUYWQHUOQUXVKT-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.29
Rot. Bonds16

About octadec-9-enoic acid;phenylmethanol

octadec-9-enoic acid;phenylmethanol (PubChem CID 67916229) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is octadec-9-enoic acid;phenylmethanol.

Molecular Properties

Compound Nameoctadec-9-enoic acid;phenylmethanol
PubChem CID67916229
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Nameoctadec-9-enoic acid;phenylmethanol
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.OCc1ccccc1
InChIInChI=1S/C18H34O2.C7H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-6-7-4-2-1-3-5-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5,8H,6H2
InChIKeyKUYWQHUOQUXVKT-UHFFFAOYSA-N
XLogP7.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.29
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

(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136

Frequently Asked Questions

What is the IUPAC name of octadec-9-enoic acid;phenylmethanol?
The IUPAC name of octadec-9-enoic acid;phenylmethanol (CID 67916229) is octadec-9-enoic acid;phenylmethanol.
What is the SMILES notation for octadec-9-enoic acid;phenylmethanol?
The canonical SMILES for octadec-9-enoic acid;phenylmethanol is CCCCCCCCC=CCCCCCCCC(=O)O.OCc1ccccc1.
What is the InChIKey of octadec-9-enoic acid;phenylmethanol?
The InChIKey is KUYWQHUOQUXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C7H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-6-7-4-2-1-3-5-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5,8H,6H2.
What are the key properties of octadec-9-enoic acid;phenylmethanol?
octadec-9-enoic acid;phenylmethanol has a molecular weight of 390.61 g/mol, XLogP of 7.29, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enoic acid;phenylmethanol is sourced from PubChem (CID 67916229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).