(2E)-2-propylidenehexanoic acid

C9H16O2 — CID 15445734

IUPAC(2E)-2-propylidenehexanoic acid
SMILESCC/C=C(\CCCC)C(=O)O
InChIInChI=1S/C9H16O2/c1-3-5-7-8(6-4-2)9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/b8-6+
InChIKeyIGLLAHVTZRQNOL-SOFGYWHQSA-N
MW156.22 g/mol
LogP2.60
Rot. Bonds5

About (2E)-2-propylidenehexanoic acid

(2E)-2-propylidenehexanoic acid (PubChem CID 15445734) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (2E)-2-propylidenehexanoic acid.

Molecular Properties

Compound Name(2E)-2-propylidenehexanoic acid
PubChem CID15445734
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(2E)-2-propylidenehexanoic acid
SMILESCC/C=C(\CCCC)C(=O)O
InChIInChI=1S/C9H16O2/c1-3-5-7-8(6-4-2)9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/b8-6+
InChIKeyIGLLAHVTZRQNOL-SOFGYWHQSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-propylidenehexanoic acid?
The IUPAC name of (2E)-2-propylidenehexanoic acid (CID 15445734) is (2E)-2-propylidenehexanoic acid.
What is the SMILES notation for (2E)-2-propylidenehexanoic acid?
The canonical SMILES for (2E)-2-propylidenehexanoic acid is CC/C=C(\CCCC)C(=O)O.
What is the InChIKey of (2E)-2-propylidenehexanoic acid?
The InChIKey is IGLLAHVTZRQNOL-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-7-8(6-4-2)9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/b8-6+.
What are the key properties of (2E)-2-propylidenehexanoic acid?
(2E)-2-propylidenehexanoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-propylidenehexanoic acid is sourced from PubChem (CID 15445734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).