(9Z,12Z)-octadeca-9,12-dienoic acid;sulfane

C18H34O2S — CID 174831217

IUPAC(9Z,12Z)-octadeca-9,12-dienoic acid;sulfane
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.S
InChIInChI=1S/C18H32O2.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1H2/b7-6-,10-9-;
InChIKeyVUGQZGXCUCKZMA-NBTZWHCOSA-N
MW314.54 g/mol
LogP6.00
Rot. Bonds14

About (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane

(9Z,12Z)-octadeca-9,12-dienoic acid;sulfane (PubChem CID 174831217) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane.

Molecular Properties

Compound Name(9Z,12Z)-octadeca-9,12-dienoic acid;sulfane
PubChem CID174831217
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name(9Z,12Z)-octadeca-9,12-dienoic acid;sulfane
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.S
InChIInChI=1S/C18H32O2.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1H2/b7-6-,10-9-;
InChIKeyVUGQZGXCUCKZMA-NBTZWHCOSA-N
XLogP6.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 56.00
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

tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane?
The IUPAC name of (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane (CID 174831217) is (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane.
What is the SMILES notation for (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane?
The canonical SMILES for (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.S.
What is the InChIKey of (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane?
The InChIKey is VUGQZGXCUCKZMA-NBTZWHCOSA-N. The full InChI is InChI=1S/C18H32O2.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1H2/b7-6-,10-9-;.
What are the key properties of (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane?
(9Z,12Z)-octadeca-9,12-dienoic acid;sulfane has a molecular weight of 314.54 g/mol, XLogP of 6.00, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-octadeca-9,12-dienoic acid;sulfane is sourced from PubChem (CID 174831217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).