methyl (E)-3-acetyloxy-2-methylhex-4-enoate

C10H16O4 — CID 5363449

IUPACmethyl (E)-3-acetyloxy-2-methylhex-4-enoate
SMILESC/C=C/C(OC(C)=O)C(C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-6-9(14-8(3)11)7(2)10(12)13-4/h5-7,9H,1-4H3/b6-5+
InChIKeyPFWYUXAGFARBOJ-AATRIKPKSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds4

About methyl (E)-3-acetyloxy-2-methylhex-4-enoate

methyl (E)-3-acetyloxy-2-methylhex-4-enoate (PubChem CID 5363449) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (E)-3-acetyloxy-2-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-3-acetyloxy-2-methylhex-4-enoate
PubChem CID5363449
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (E)-3-acetyloxy-2-methylhex-4-enoate
SMILESC/C=C/C(OC(C)=O)C(C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-6-9(14-8(3)11)7(2)10(12)13-4/h5-7,9H,1-4H3/b6-5+
InChIKeyPFWYUXAGFARBOJ-AATRIKPKSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-acetyloxy-2-methylhex-4-enoate 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 methyl (E)-3-acetyloxy-2-methylhex-4-enoate?
The IUPAC name of methyl (E)-3-acetyloxy-2-methylhex-4-enoate (CID 5363449) is methyl (E)-3-acetyloxy-2-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-3-acetyloxy-2-methylhex-4-enoate?
The canonical SMILES for methyl (E)-3-acetyloxy-2-methylhex-4-enoate is C/C=C/C(OC(C)=O)C(C)C(=O)OC.
What is the InChIKey of methyl (E)-3-acetyloxy-2-methylhex-4-enoate?
The InChIKey is PFWYUXAGFARBOJ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-6-9(14-8(3)11)7(2)10(12)13-4/h5-7,9H,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-acetyloxy-2-methylhex-4-enoate?
methyl (E)-3-acetyloxy-2-methylhex-4-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-acetyloxy-2-methylhex-4-enoate is sourced from PubChem (CID 5363449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).