octadecane;octadec-9-enoic acid

C36H72O2 — CID 158603673

IUPACoctadecane;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C18H34O2.C18H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-18H2,1-2H3
InChIKeyHVYINEDQKZJCHJ-UHFFFAOYSA-N
MW536.97 g/mol
LogP13.38
Rot. Bonds30

About octadecane;octadec-9-enoic acid

octadecane;octadec-9-enoic acid (PubChem CID 158603673) has the molecular formula C36H72O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is octadecane;octadec-9-enoic acid.

Molecular Properties

Compound Nameoctadecane;octadec-9-enoic acid
PubChem CID158603673
Molecular FormulaC36H72O2
Molecular Weight536.97 g/mol
Exact Mass536.55
IUPAC Nameoctadecane;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C18H34O2.C18H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-18H2,1-2H3
InChIKeyHVYINEDQKZJCHJ-UHFFFAOYSA-N
XLogP13.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
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
icos-8-enoic acid
CID 53436342

Frequently Asked Questions

What is the IUPAC name of octadecane;octadec-9-enoic acid?
The IUPAC name of octadecane;octadec-9-enoic acid (CID 158603673) is octadecane;octadec-9-enoic acid.
What is the SMILES notation for octadecane;octadec-9-enoic acid?
The canonical SMILES for octadecane;octadec-9-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecane;octadec-9-enoic acid?
The InChIKey is HVYINEDQKZJCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C18H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-18H2,1-2H3.
What are the key properties of octadecane;octadec-9-enoic acid?
octadecane;octadec-9-enoic acid has a molecular weight of 536.97 g/mol, XLogP of 13.38, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane;octadec-9-enoic acid is sourced from PubChem (CID 158603673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).