(9E,11Z)-henicosa-9,11-dienoic acid

C21H38O2 — CID 102012523

IUPAC(9E,11Z)-henicosa-9,11-dienoic acid
SMILESCCCCCCCCC/C=C\C=C\CCCCCCCC(=O)O
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h10-13H,2-9,14-20H2,1H3,(H,22,23)/b11-10-,13-12+
InChIKeyDMMFJLVZNWQZEI-JPYSRSMKSA-N
MW322.53 g/mol
LogP7.05
Rot. Bonds17

About (9E,11Z)-henicosa-9,11-dienoic acid

(9E,11Z)-henicosa-9,11-dienoic acid (PubChem CID 102012523) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (9E,11Z)-henicosa-9,11-dienoic acid.

Molecular Properties

Compound Name(9E,11Z)-henicosa-9,11-dienoic acid
PubChem CID102012523
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(9E,11Z)-henicosa-9,11-dienoic acid
SMILESCCCCCCCCC/C=C\C=C\CCCCCCCC(=O)O
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h10-13H,2-9,14-20H2,1H3,(H,22,23)/b11-10-,13-12+
InChIKeyDMMFJLVZNWQZEI-JPYSRSMKSA-N
XLogP7.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10214758
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
heptacosa-12,14-dienoic acid
CID 172824582
icosa-8,10,14-trienoic acid
CID 162425913
pentadeca-5,7-dienoic acid
CID 123590047
(5E,7Z)-hexadeca-5,7-dienoic acid
CID 87408185
(5E,7E)-docosa-5,7-dienoic acid
CID 118460642
copper;(Z)-docos-13-enoic acid
CID 174615859
(5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid
CID 100915751
copper;iron;(Z)-octadec-9-enoic acid
CID 174924347
(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
CID 101132736
(10E,12Z)-hexadeca-10,12-dienoic acid
CID 87408133

Frequently Asked Questions

What is the IUPAC name of (9E,11Z)-henicosa-9,11-dienoic acid?
The IUPAC name of (9E,11Z)-henicosa-9,11-dienoic acid (CID 102012523) is (9E,11Z)-henicosa-9,11-dienoic acid.
What is the SMILES notation for (9E,11Z)-henicosa-9,11-dienoic acid?
The canonical SMILES for (9E,11Z)-henicosa-9,11-dienoic acid is CCCCCCCCC/C=C\C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9E,11Z)-henicosa-9,11-dienoic acid?
The InChIKey is DMMFJLVZNWQZEI-JPYSRSMKSA-N. The full InChI is InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h10-13H,2-9,14-20H2,1H3,(H,22,23)/b11-10-,13-12+.
What are the key properties of (9E,11Z)-henicosa-9,11-dienoic acid?
(9E,11Z)-henicosa-9,11-dienoic acid has a molecular weight of 322.53 g/mol, XLogP of 7.05, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11Z)-henicosa-9,11-dienoic acid is sourced from PubChem (CID 102012523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).