(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid

C42H76O4 — CID 87638416

IUPAC(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O2.C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-21H2,1H3,(H,23,24);9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-;10-9+,13-12+,16-15+
InChIKeyHIORYRIAPDYZFD-IYCAPPIBSA-N
MW645.07 g/mol
LogP14.11
Rot. Bonds34

About (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid

(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid (PubChem CID 87638416) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid.

Molecular Properties

Compound Name(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid
PubChem CID87638416
Molecular FormulaC42H76O4
Molecular Weight645.07 g/mol
Exact Mass644.57
IUPAC Name(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O2.C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-21H2,1H3,(H,23,24);9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-;10-9+,13-12+,16-15+
InChIKeyHIORYRIAPDYZFD-IYCAPPIBSA-N
XLogP14.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 514.11
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;nonanedioic acid
CID 161210613
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
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

Frequently Asked Questions

What is the IUPAC name of (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid?
The IUPAC name of (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid (CID 87638416) is (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid.
What is the SMILES notation for (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid?
The canonical SMILES for (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid?
The InChIKey is HIORYRIAPDYZFD-IYCAPPIBSA-N. The full InChI is InChI=1S/C22H42O2.C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-21H2,1H3,(H,23,24);9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-;10-9+,13-12+,16-15+.
What are the key properties of (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid?
(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid has a molecular weight of 645.07 g/mol, XLogP of 14.11, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid is sourced from PubChem (CID 87638416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).