2-methylideneoctanoic acid

C9H16O2 — CID 12731439

IUPAC2-methylideneoctanoic acid
SMILESC=C(CCCCCC)C(=O)O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8(2)9(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyDJDGWVCBUNYBOO-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.60
Rot. Bonds6

About 2-methylideneoctanoic acid

2-methylideneoctanoic acid (PubChem CID 12731439) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-methylideneoctanoic acid.

Molecular Properties

Compound Name2-methylideneoctanoic acid
PubChem CID12731439
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-methylideneoctanoic acid
SMILESC=C(CCCCCC)C(=O)O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8(2)9(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyDJDGWVCBUNYBOO-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylideneoctanoic acid?
The IUPAC name of 2-methylideneoctanoic acid (CID 12731439) is 2-methylideneoctanoic acid.
What is the SMILES notation for 2-methylideneoctanoic acid?
The canonical SMILES for 2-methylideneoctanoic acid is C=C(CCCCCC)C(=O)O.
What is the InChIKey of 2-methylideneoctanoic acid?
The InChIKey is DJDGWVCBUNYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-6-7-8(2)9(10)11/h2-7H2,1H3,(H,10,11).
What are the key properties of 2-methylideneoctanoic acid?
2-methylideneoctanoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylideneoctanoic acid is sourced from PubChem (CID 12731439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).