(2E,12E)-2-methylhenicosa-2,12-dienoic acid

C22H40O2 — CID 87122533

IUPAC(2E,12E)-2-methylhenicosa-2,12-dienoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC/C=C(\C)C(=O)O
InChIInChI=1S/C22H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24/h10-11,20H,3-9,12-19H2,1-2H3,(H,23,24)/b11-10+,21-20+
InChIKeyLVCYNXYBOVSXLP-CMSHASNNSA-N
MW336.56 g/mol
LogP7.44
Rot. Bonds17

About (2E,12E)-2-methylhenicosa-2,12-dienoic acid

(2E,12E)-2-methylhenicosa-2,12-dienoic acid (PubChem CID 87122533) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (2E,12E)-2-methylhenicosa-2,12-dienoic acid.

Molecular Properties

Compound Name(2E,12E)-2-methylhenicosa-2,12-dienoic acid
PubChem CID87122533
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(2E,12E)-2-methylhenicosa-2,12-dienoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC/C=C(\C)C(=O)O
InChIInChI=1S/C22H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24/h10-11,20H,3-9,12-19H2,1-2H3,(H,23,24)/b11-10+,21-20+
InChIKeyLVCYNXYBOVSXLP-CMSHASNNSA-N
XLogP7.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylhenicosa-2,12-dienoic acid
CID 73411111
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
(2E,5E)-2-methyldodeca-2,5-dienoic acid
CID 87411231
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
acetic acid;(E)-tetradec-7-ene
CID 174697247
2-hydroxyicosa-2,14-dienoic acid
CID 174406784

Frequently Asked Questions

What is the IUPAC name of (2E,12E)-2-methylhenicosa-2,12-dienoic acid?
The IUPAC name of (2E,12E)-2-methylhenicosa-2,12-dienoic acid (CID 87122533) is (2E,12E)-2-methylhenicosa-2,12-dienoic acid.
What is the SMILES notation for (2E,12E)-2-methylhenicosa-2,12-dienoic acid?
The canonical SMILES for (2E,12E)-2-methylhenicosa-2,12-dienoic acid is CCCCCCCC/C=C/CCCCCCCC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,12E)-2-methylhenicosa-2,12-dienoic acid?
The InChIKey is LVCYNXYBOVSXLP-CMSHASNNSA-N. The full InChI is InChI=1S/C22H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24/h10-11,20H,3-9,12-19H2,1-2H3,(H,23,24)/b11-10+,21-20+.
What are the key properties of (2E,12E)-2-methylhenicosa-2,12-dienoic acid?
(2E,12E)-2-methylhenicosa-2,12-dienoic acid has a molecular weight of 336.56 g/mol, XLogP of 7.44, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,12E)-2-methylhenicosa-2,12-dienoic acid is sourced from PubChem (CID 87122533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).