(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid

C38H64O4 — CID 56842208

IUPAC(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C20H32O2.C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-;7-6-,10-9-
InChIKeyZCDMRPMKAQLWAO-PZLFCYFRSA-N
MW584.93 g/mol
LogP12.10
Rot. Bonds28

About (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid

(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 56842208) has the molecular formula C38H64O4 and a molecular weight of 584.93 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID56842208
Molecular FormulaC38H64O4
Molecular Weight584.93 g/mol
Exact Mass584.48
IUPAC Name(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C20H32O2.C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-;7-6-,10-9-
InChIKeyZCDMRPMKAQLWAO-PZLFCYFRSA-N
XLogP12.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 512.10
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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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 56842208) is (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is ZCDMRPMKAQLWAO-PZLFCYFRSA-N. The full InChI is InChI=1S/C20H32O2.C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-;7-6-,10-9-.
What are the key properties of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 584.93 g/mol, XLogP of 12.10, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 56842208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).