(3E)-2-methylidenehexa-3,5-dienoic acid

C7H8O2 — CID 21225780

IUPAC(3E)-2-methylidenehexa-3,5-dienoic acid
SMILESC=C/C=C/C(=C)C(=O)O
InChIInChI=1S/C7H8O2/c1-3-4-5-6(2)7(8)9/h3-5H,1-2H2,(H,8,9)/b5-4+
InChIKeyCPBLIPCWGULKMB-SNAWJCMRSA-N
MW124.14 g/mol
LogP1.37
Rot. Bonds3

About (3E)-2-methylidenehexa-3,5-dienoic acid

(3E)-2-methylidenehexa-3,5-dienoic acid (PubChem CID 21225780) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (3E)-2-methylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-2-methylidenehexa-3,5-dienoic acid
PubChem CID21225780
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(3E)-2-methylidenehexa-3,5-dienoic acid
SMILESC=C/C=C/C(=C)C(=O)O
InChIInChI=1S/C7H8O2/c1-3-4-5-6(2)7(8)9/h3-5H,1-2H2,(H,8,9)/b5-4+
InChIKeyCPBLIPCWGULKMB-SNAWJCMRSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.37
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 (3E)-2-methylidenehexa-3,5-dienoic acid?
The IUPAC name of (3E)-2-methylidenehexa-3,5-dienoic acid (CID 21225780) is (3E)-2-methylidenehexa-3,5-dienoic acid.
What is the SMILES notation for (3E)-2-methylidenehexa-3,5-dienoic acid?
The canonical SMILES for (3E)-2-methylidenehexa-3,5-dienoic acid is C=C/C=C/C(=C)C(=O)O.
What is the InChIKey of (3E)-2-methylidenehexa-3,5-dienoic acid?
The InChIKey is CPBLIPCWGULKMB-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H8O2/c1-3-4-5-6(2)7(8)9/h3-5H,1-2H2,(H,8,9)/b5-4+.
What are the key properties of (3E)-2-methylidenehexa-3,5-dienoic acid?
(3E)-2-methylidenehexa-3,5-dienoic acid has a molecular weight of 124.14 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 21225780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).