(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid

C22H38O2 — CID 88938967

IUPAC(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
SMILESCCCCCC/C=C/C/C=C/CCCCCCC/C=C(\C)C(=O)O
InChIInChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24/h8-9,11-12,20H,3-7,10,13-19H2,1-2H3,(H,23,24)/b9-8+,12-11+,21-20+
InChIKeyZTJOQWRDOUNTJD-VXWSFCTPSA-N
MW334.54 g/mol
LogP7.22
Rot. Bonds16

About (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid

(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid (PubChem CID 88938967) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid.

Molecular Properties

Compound Name(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
PubChem CID88938967
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
SMILESCCCCCC/C=C/C/C=C/CCCCCCC/C=C(\C)C(=O)O
InChIInChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24/h8-9,11-12,20H,3-7,10,13-19H2,1-2H3,(H,23,24)/b9-8+,12-11+,21-20+
InChIKeyZTJOQWRDOUNTJD-VXWSFCTPSA-N
XLogP7.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 57.22
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,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
(2E,5E)-2-methyldodeca-2,5-dienoic acid
CID 87411231
2-methylhentriacont-2-enoic acid
CID 141160211
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
acetic acid;(E)-tetradec-7-ene
CID 174697247
hexacosa-17,20-dien-9-one
CID 163047379

Frequently Asked Questions

What is the IUPAC name of (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid?
The IUPAC name of (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid (CID 88938967) is (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid.
What is the SMILES notation for (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid?
The canonical SMILES for (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid is CCCCCC/C=C/C/C=C/CCCCCCC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid?
The InChIKey is ZTJOQWRDOUNTJD-VXWSFCTPSA-N. The full InChI is InChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24/h8-9,11-12,20H,3-7,10,13-19H2,1-2H3,(H,23,24)/b9-8+,12-11+,21-20+.
What are the key properties of (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid?
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid has a molecular weight of 334.54 g/mol, XLogP of 7.22, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid is sourced from PubChem (CID 88938967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).