(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid

C40H72O4 — CID 175476715

IUPAC(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid
SMILESCCC=CCC=CC/C=C\CCCCCCCCCC(=O)O.CCCCCCCCCCCCCC/C=C\CCCC(=O)O
InChIInChI=1S/C20H38O2.C20H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22);3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b16-15-;4-3?,7-6?,10-9-
InChIKeyJWAZPRNVAGFHMU-JYPIZNIKSA-N
MW617.01 g/mol
LogP13.33
Rot. Bonds32

About (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid

(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid (PubChem CID 175476715) has the molecular formula C40H72O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid.

Molecular Properties

Compound Name(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid
PubChem CID175476715
Molecular FormulaC40H72O4
Molecular Weight617.01 g/mol
Exact Mass616.54
IUPAC Name(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid
SMILESCCC=CCC=CC/C=C\CCCCCCCCCC(=O)O.CCCCCCCCCCCCCC/C=C\CCCC(=O)O
InChIInChI=1S/C20H38O2.C20H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22);3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b16-15-;4-3?,7-6?,10-9-
InChIKeyJWAZPRNVAGFHMU-JYPIZNIKSA-N
XLogP13.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 513.33
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

(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87318881
(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid
CID 88741992
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 91820710
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;nonanedioic acid
CID 161210613
(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid
CID 87638416
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
octacosa-10,13,16-trienoic acid
CID 169277248
hexacosa-9,12-dienoic acid
CID 169276991
(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoic acid
CID 165313676
octatriaconta-20,23,26,29,32-pentaenoic acid
CID 75955171
(6E,9E)-hexadeca-6,9-dienoic acid
CID 5312424

Frequently Asked Questions

What is the IUPAC name of (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid?
The IUPAC name of (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid (CID 175476715) is (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid.
What is the SMILES notation for (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid?
The canonical SMILES for (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid is CCC=CCC=CC/C=C\CCCCCCCCCC(=O)O.CCCCCCCCCCCCCC/C=C\CCCC(=O)O.
What is the InChIKey of (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid?
The InChIKey is JWAZPRNVAGFHMU-JYPIZNIKSA-N. The full InChI is InChI=1S/C20H38O2.C20H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22);3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b16-15-;4-3?,7-6?,10-9-.
What are the key properties of (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid?
(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid has a molecular weight of 617.01 g/mol, XLogP of 13.33, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid is sourced from PubChem (CID 175476715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).