6-acetyloxy-4-methylhex-4-enoic acid

C9H14O4 — CID 538117

IUPAC6-acetyloxy-4-methylhex-4-enoic acid
SMILESCC(=O)OCC=C(C)CCC(=O)O
InChIInChI=1S/C9H14O4/c1-7(3-4-9(11)12)5-6-13-8(2)10/h5H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyHXRISNXSTGYYJC-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.36
Rot. Bonds5

About 6-acetyloxy-4-methylhex-4-enoic acid

6-acetyloxy-4-methylhex-4-enoic acid (PubChem CID 538117) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 6-acetyloxy-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name6-acetyloxy-4-methylhex-4-enoic acid
PubChem CID538117
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name6-acetyloxy-4-methylhex-4-enoic acid
SMILESCC(=O)OCC=C(C)CCC(=O)O
InChIInChI=1S/C9H14O4/c1-7(3-4-9(11)12)5-6-13-8(2)10/h5H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyHXRISNXSTGYYJC-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-acetyloxy-4-methylhex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-4-methylhex-4-enoic acid?
The IUPAC name of 6-acetyloxy-4-methylhex-4-enoic acid (CID 538117) is 6-acetyloxy-4-methylhex-4-enoic acid.
What is the SMILES notation for 6-acetyloxy-4-methylhex-4-enoic acid?
The canonical SMILES for 6-acetyloxy-4-methylhex-4-enoic acid is CC(=O)OCC=C(C)CCC(=O)O.
What is the InChIKey of 6-acetyloxy-4-methylhex-4-enoic acid?
The InChIKey is HXRISNXSTGYYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(3-4-9(11)12)5-6-13-8(2)10/h5H,3-4,6H2,1-2H3,(H,11,12).
What are the key properties of 6-acetyloxy-4-methylhex-4-enoic acid?
6-acetyloxy-4-methylhex-4-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-4-methylhex-4-enoic acid is sourced from PubChem (CID 538117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).