(2E,4E)-4-methylhexa-2,4-dienoic acid

C7H10O2 — CID 11126261

IUPAC(2E,4E)-4-methylhexa-2,4-dienoic acid
SMILESC/C=C(C)/C=C/C(=O)O
InChIInChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-5H,1-2H3,(H,8,9)/b5-4+,6-3+
InChIKeyQAJOHPAPIABXTF-UTTVJGTNSA-N
MW126.15 g/mol
LogP1.59
Rot. Bonds2

About (2E,4E)-4-methylhexa-2,4-dienoic acid

(2E,4E)-4-methylhexa-2,4-dienoic acid (PubChem CID 11126261) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (2E,4E)-4-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-methylhexa-2,4-dienoic acid
PubChem CID11126261
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(2E,4E)-4-methylhexa-2,4-dienoic acid
SMILESC/C=C(C)/C=C/C(=O)O
InChIInChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-5H,1-2H3,(H,8,9)/b5-4+,6-3+
InChIKeyQAJOHPAPIABXTF-UTTVJGTNSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-methylhexa-2,4-dienoic acid (CID 11126261) is (2E,4E)-4-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-methylhexa-2,4-dienoic acid is C/C=C(C)/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-4-methylhexa-2,4-dienoic acid?
The InChIKey is QAJOHPAPIABXTF-UTTVJGTNSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-5H,1-2H3,(H,8,9)/b5-4+,6-3+.
What are the key properties of (2E,4E)-4-methylhexa-2,4-dienoic acid?
(2E,4E)-4-methylhexa-2,4-dienoic acid has a molecular weight of 126.15 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 11126261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).