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

C9H12O2 — CID 135037319

IUPAC(4E)-2-methylideneocta-4,7-dienoic acid
SMILESC=CC/C=C/CC(=C)C(=O)O
InChIInChI=1S/C9H12O2/c1-3-4-5-6-7-8(2)9(10)11/h3,5-6H,1-2,4,7H2,(H,10,11)/b6-5+
InChIKeyBIMLRHVKCTTZHW-AATRIKPKSA-N
MW152.19 g/mol
LogP2.15
Rot. Bonds5

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

(4E)-2-methylideneocta-4,7-dienoic acid (PubChem CID 135037319) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (4E)-2-methylideneocta-4,7-dienoic acid.

Molecular Properties

Compound Name(4E)-2-methylideneocta-4,7-dienoic acid
PubChem CID135037319
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(4E)-2-methylideneocta-4,7-dienoic acid
SMILESC=CC/C=C/CC(=C)C(=O)O
InChIInChI=1S/C9H12O2/c1-3-4-5-6-7-8(2)9(10)11/h3,5-6H,1-2,4,7H2,(H,10,11)/b6-5+
InChIKeyBIMLRHVKCTTZHW-AATRIKPKSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-methylideneocta-4,7-dienoic acid?
The IUPAC name of (4E)-2-methylideneocta-4,7-dienoic acid (CID 135037319) is (4E)-2-methylideneocta-4,7-dienoic acid.
What is the SMILES notation for (4E)-2-methylideneocta-4,7-dienoic acid?
The canonical SMILES for (4E)-2-methylideneocta-4,7-dienoic acid is C=CC/C=C/CC(=C)C(=O)O.
What is the InChIKey of (4E)-2-methylideneocta-4,7-dienoic acid?
The InChIKey is BIMLRHVKCTTZHW-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-4-5-6-7-8(2)9(10)11/h3,5-6H,1-2,4,7H2,(H,10,11)/b6-5+.
What are the key properties of (4E)-2-methylideneocta-4,7-dienoic acid?
(4E)-2-methylideneocta-4,7-dienoic acid has a molecular weight of 152.19 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methylideneocta-4,7-dienoic acid is sourced from PubChem (CID 135037319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).