(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline

C27H37NO2 — CID 173188953

IUPAC(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.c1ccc2ncccc2c1
InChIInChI=1S/C18H30O2.C9H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-6-9-8(4-1)5-3-7-10-9/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);1-7H/b4-3-,7-6-,10-9-;
InChIKeyPJEJSAHNCWDIFM-IFNWOZJISA-N
MW407.60 g/mol
LogP7.90
Rot. Bonds13

About (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline

(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline (PubChem CID 173188953) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline.

Molecular Properties

Compound Name(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline
PubChem CID173188953
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.c1ccc2ncccc2c1
InChIInChI=1S/C18H30O2.C9H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-6-9-8(4-1)5-3-7-10-9/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);1-7H/b4-3-,7-6-,10-9-;
InChIKeyPJEJSAHNCWDIFM-IFNWOZJISA-N
XLogP7.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline with MolForge

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Related Compounds

nonanoic acid;quinoline
CID 173189008
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
CID 87067082
CID 87067082
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467
barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 173150856

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline?
The IUPAC name of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline (CID 173188953) is (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline.
What is the SMILES notation for (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline?
The canonical SMILES for (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.c1ccc2ncccc2c1.
What is the InChIKey of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline?
The InChIKey is PJEJSAHNCWDIFM-IFNWOZJISA-N. The full InChI is InChI=1S/C18H30O2.C9H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-6-9-8(4-1)5-3-7-10-9/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);1-7H/b4-3-,7-6-,10-9-;.
What are the key properties of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline?
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline has a molecular weight of 407.60 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;quinoline is sourced from PubChem (CID 173188953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).