(2E,5E)-2-methyldodeca-2,5-dienoic acid

C13H22O2 — CID 87411231

IUPAC(2E,5E)-2-methyldodeca-2,5-dienoic acid
SMILESCCCCCC/C=C/C/C=C(\C)C(=O)O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12(2)13(14)15/h8-9,11H,3-7,10H2,1-2H3,(H,14,15)/b9-8+,12-11+
InChIKeySCDZYMDVVPEOHM-MVKOLZDDSA-N
MW210.32 g/mol
LogP3.93
Rot. Bonds8

About (2E,5E)-2-methyldodeca-2,5-dienoic acid

(2E,5E)-2-methyldodeca-2,5-dienoic acid (PubChem CID 87411231) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2E,5E)-2-methyldodeca-2,5-dienoic acid.

Molecular Properties

Compound Name(2E,5E)-2-methyldodeca-2,5-dienoic acid
PubChem CID87411231
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2E,5E)-2-methyldodeca-2,5-dienoic acid
SMILESCCCCCC/C=C/C/C=C(\C)C(=O)O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12(2)13(14)15/h8-9,11H,3-7,10H2,1-2H3,(H,14,15)/b9-8+,12-11+
InChIKeySCDZYMDVVPEOHM-MVKOLZDDSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.93
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

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CID 88938967
2-methylhenicosa-2,12-dienoic acid
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(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
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
acetic acid;(E)-tetradec-7-ene
CID 174697247
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(8Z,11Z,14Z)-15-methylicosa-8,11,14-trienoic acid
CID 90678568
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-methyldodeca-2,5-dienoic acid?
The IUPAC name of (2E,5E)-2-methyldodeca-2,5-dienoic acid (CID 87411231) is (2E,5E)-2-methyldodeca-2,5-dienoic acid.
What is the SMILES notation for (2E,5E)-2-methyldodeca-2,5-dienoic acid?
The canonical SMILES for (2E,5E)-2-methyldodeca-2,5-dienoic acid is CCCCCC/C=C/C/C=C(\C)C(=O)O.
What is the InChIKey of (2E,5E)-2-methyldodeca-2,5-dienoic acid?
The InChIKey is SCDZYMDVVPEOHM-MVKOLZDDSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12(2)13(14)15/h8-9,11H,3-7,10H2,1-2H3,(H,14,15)/b9-8+,12-11+.
What are the key properties of (2E,5E)-2-methyldodeca-2,5-dienoic acid?
(2E,5E)-2-methyldodeca-2,5-dienoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-methyldodeca-2,5-dienoic acid is sourced from PubChem (CID 87411231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).