(2E,4E)-7,7-dimethylicosa-2,4-dienoic acid

C22H40O2 — CID 21158960

IUPAC(2E,4E)-7,7-dimethylicosa-2,4-dienoic acid
SMILESCCCCCCCCCCCCCC(C)(C)C/C=C/C=C/C(=O)O
InChIInChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22(2,3)20-17-14-15-18-21(23)24/h14-15,17-18H,4-13,16,19-20H2,1-3H3,(H,23,24)/b17-14+,18-15+
InChIKeyBNNDVVZQXDCNGL-CJQREAPYSA-N
MW336.56 g/mol
LogP7.30
Rot. Bonds16

About (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid

(2E,4E)-7,7-dimethylicosa-2,4-dienoic acid (PubChem CID 21158960) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-7,7-dimethylicosa-2,4-dienoic acid
PubChem CID21158960
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(2E,4E)-7,7-dimethylicosa-2,4-dienoic acid
SMILESCCCCCCCCCCCCCC(C)(C)C/C=C/C=C/C(=O)O
InChIInChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22(2,3)20-17-14-15-18-21(23)24/h14-15,17-18H,4-13,16,19-20H2,1-3H3,(H,23,24)/b17-14+,18-15+
InChIKeyBNNDVVZQXDCNGL-CJQREAPYSA-N
XLogP7.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
triaconta-2,4-dienoic acid
CID 54201076
pentadeca-2,4-dienoic acid
CID 54493784
calcium;docosa-2,4,6,8,10,12-hexaenoic acid;hydride
CID 175071372
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
azane;dodeca-2,4-dienoic acid
CID 174563549
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid (CID 21158960) is (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid is CCCCCCCCCCCCCC(C)(C)C/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid?
The InChIKey is BNNDVVZQXDCNGL-CJQREAPYSA-N. The full InChI is InChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22(2,3)20-17-14-15-18-21(23)24/h14-15,17-18H,4-13,16,19-20H2,1-3H3,(H,23,24)/b17-14+,18-15+.
What are the key properties of (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid?
(2E,4E)-7,7-dimethylicosa-2,4-dienoic acid has a molecular weight of 336.56 g/mol, XLogP of 7.30, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7,7-dimethylicosa-2,4-dienoic acid is sourced from PubChem (CID 21158960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).