(3E)-2-methylhexa-3,5-dienoate

C7H9O2- — CID 22754991

IUPAC(3E)-2-methylhexa-3,5-dienoate
SMILESC=C/C=C/C(C)C(=O)[O-]
InChIInChI=1S/C7H10O2/c1-3-4-5-6(2)7(8)9/h3-6H,1H2,2H3,(H,8,9)/p-1/b5-4+
InChIKeyBFNAVDGAMZHSKZ-SNAWJCMRSA-M
MW125.15 g/mol
LogP0.11
Rot. Bonds3

About (3E)-2-methylhexa-3,5-dienoate

(3E)-2-methylhexa-3,5-dienoate (PubChem CID 22754991) has the molecular formula C7H9O2- and a molecular weight of 125.15 g/mol. Its IUPAC name is (3E)-2-methylhexa-3,5-dienoate.

Molecular Properties

Compound Name(3E)-2-methylhexa-3,5-dienoate
PubChem CID22754991
Molecular FormulaC7H9O2-
Molecular Weight125.15 g/mol
Exact Mass125.06
IUPAC Name(3E)-2-methylhexa-3,5-dienoate
SMILESC=C/C=C/C(C)C(=O)[O-]
InChIInChI=1S/C7H10O2/c1-3-4-5-6(2)7(8)9/h3-6H,1H2,2H3,(H,8,9)/p-1/b5-4+
InChIKeyBFNAVDGAMZHSKZ-SNAWJCMRSA-M
XLogP0.11
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-methylhexa-3,5-dienoate?
The IUPAC name of (3E)-2-methylhexa-3,5-dienoate (CID 22754991) is (3E)-2-methylhexa-3,5-dienoate.
What is the SMILES notation for (3E)-2-methylhexa-3,5-dienoate?
The canonical SMILES for (3E)-2-methylhexa-3,5-dienoate is C=C/C=C/C(C)C(=O)[O-].
What is the InChIKey of (3E)-2-methylhexa-3,5-dienoate?
The InChIKey is BFNAVDGAMZHSKZ-SNAWJCMRSA-M. The full InChI is InChI=1S/C7H10O2/c1-3-4-5-6(2)7(8)9/h3-6H,1H2,2H3,(H,8,9)/p-1/b5-4+.
What are the key properties of (3E)-2-methylhexa-3,5-dienoate?
(3E)-2-methylhexa-3,5-dienoate has a molecular weight of 125.15 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methylhexa-3,5-dienoate is sourced from PubChem (CID 22754991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).