15-chlorodocosa-2,13-dienoic acid

C22H39ClO2 — CID 173031119

IUPAC15-chlorodocosa-2,13-dienoic acid
SMILESCCCCCCCC(Cl)C=CCCCCCCCCCC=CC(=O)O
InChIInChI=1S/C22H39ClO2/c1-2-3-4-12-15-18-21(23)19-16-13-10-8-6-5-7-9-11-14-17-20-22(24)25/h16-17,19-21H,2-15,18H2,1H3,(H,24,25)
InChIKeyDEMBIGVFBVYSBK-UHFFFAOYSA-N
MW371.01 g/mol
LogP7.66
Rot. Bonds18

About 15-chlorodocosa-2,13-dienoic acid

15-chlorodocosa-2,13-dienoic acid (PubChem CID 173031119) has the molecular formula C22H39ClO2 and a molecular weight of 371.01 g/mol. Its IUPAC name is 15-chlorodocosa-2,13-dienoic acid.

Molecular Properties

Compound Name15-chlorodocosa-2,13-dienoic acid
PubChem CID173031119
Molecular FormulaC22H39ClO2
Molecular Weight371.01 g/mol
Exact Mass370.26
IUPAC Name15-chlorodocosa-2,13-dienoic acid
SMILESCCCCCCCC(Cl)C=CCCCCCCCCCC=CC(=O)O
InChIInChI=1S/C22H39ClO2/c1-2-3-4-12-15-18-21(23)19-16-13-10-8-6-5-7-9-11-14-17-20-22(24)25/h16-17,19-21H,2-15,18H2,1H3,(H,24,25)
InChIKeyDEMBIGVFBVYSBK-UHFFFAOYSA-N
XLogP7.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.01
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-8-chlorooctadec-9-enoic acid
CID 87265265
(E)-15-chlorodocos-13-enoic acid
CID 141253308
undec-2-enoic acid
CID 519180
10-methylheptadec-2-enoic acid
CID 176885853
12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
14-hydroxyicos-2-enoic acid
CID 54225996
icosa-2,12-dienoic acid
CID 174301675
(E)-5-chlorododec-6-ene
CID 88752571
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671

Frequently Asked Questions

What is the IUPAC name of 15-chlorodocosa-2,13-dienoic acid?
The IUPAC name of 15-chlorodocosa-2,13-dienoic acid (CID 173031119) is 15-chlorodocosa-2,13-dienoic acid.
What is the SMILES notation for 15-chlorodocosa-2,13-dienoic acid?
The canonical SMILES for 15-chlorodocosa-2,13-dienoic acid is CCCCCCCC(Cl)C=CCCCCCCCCCC=CC(=O)O.
What is the InChIKey of 15-chlorodocosa-2,13-dienoic acid?
The InChIKey is DEMBIGVFBVYSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39ClO2/c1-2-3-4-12-15-18-21(23)19-16-13-10-8-6-5-7-9-11-14-17-20-22(24)25/h16-17,19-21H,2-15,18H2,1H3,(H,24,25).
What are the key properties of 15-chlorodocosa-2,13-dienoic acid?
15-chlorodocosa-2,13-dienoic acid has a molecular weight of 371.01 g/mol, XLogP of 7.66, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chlorodocosa-2,13-dienoic acid is sourced from PubChem (CID 173031119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).