(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid

C22H40O2 — CID 11056828

IUPAC(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid
SMILESCCCCCCCCCCCCCCC/C(C)=C/C(C)=C/C(=O)O
InChIInChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)18-21(3)19-22(23)24/h18-19H,4-17H2,1-3H3,(H,23,24)/b20-18+,21-19+
InChIKeyPFXIGERMSFGSHH-FRCMOREXSA-N
MW336.56 g/mol
LogP7.44
Rot. Bonds16

About (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid

(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid (PubChem CID 11056828) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid
PubChem CID11056828
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid
SMILESCCCCCCCCCCCCCCC/C(C)=C/C(C)=C/C(=O)O
InChIInChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)18-21(3)19-22(23)24/h18-19H,4-17H2,1-3H3,(H,23,24)/b20-18+,21-19+
InChIKeyPFXIGERMSFGSHH-FRCMOREXSA-N
XLogP7.44
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 ≤ 57.44
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

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(Z)-2-decylbut-2-enedioic acid
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3-pentyloct-2-enoic acid
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(E)-3-ethylundec-2-enoic acid
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methyl (Z)-3-methyloct-2-enoate
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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid (CID 11056828) is (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid is CCCCCCCCCCCCCCC/C(C)=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid?
The InChIKey is PFXIGERMSFGSHH-FRCMOREXSA-N. The full InChI is InChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)18-21(3)19-22(23)24/h18-19H,4-17H2,1-3H3,(H,23,24)/b20-18+,21-19+.
What are the key properties of (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid?
(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid has a molecular weight of 336.56 g/mol, XLogP of 7.44, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3,5-dimethylicosa-2,4-dienoic acid is sourced from PubChem (CID 11056828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).