methyl 2-methoxy-4-methyl-3-oxohept-6-enoate

C10H16O4 — CID 15642452

IUPACmethyl 2-methoxy-4-methyl-3-oxohept-6-enoate
SMILESC=CCC(C)C(=O)C(OC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-6-7(2)8(11)9(13-3)10(12)14-4/h5,7,9H,1,6H2,2-4H3
InChIKeyOETYHXBVYYMTCB-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.96
Rot. Bonds6

About methyl 2-methoxy-4-methyl-3-oxohept-6-enoate

methyl 2-methoxy-4-methyl-3-oxohept-6-enoate (PubChem CID 15642452) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 2-methoxy-4-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-methyl-3-oxohept-6-enoate
PubChem CID15642452
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 2-methoxy-4-methyl-3-oxohept-6-enoate
SMILESC=CCC(C)C(=O)C(OC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-6-7(2)8(11)9(13-3)10(12)14-4/h5,7,9H,1,6H2,2-4H3
InChIKeyOETYHXBVYYMTCB-UHFFFAOYSA-N
XLogP0.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-methoxy-4-methyl-3-oxohept-6-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 2-methoxy-4-methyl-3-oxohept-6-enoate?
The IUPAC name of methyl 2-methoxy-4-methyl-3-oxohept-6-enoate (CID 15642452) is methyl 2-methoxy-4-methyl-3-oxohept-6-enoate.
What is the SMILES notation for methyl 2-methoxy-4-methyl-3-oxohept-6-enoate?
The canonical SMILES for methyl 2-methoxy-4-methyl-3-oxohept-6-enoate is C=CCC(C)C(=O)C(OC)C(=O)OC.
What is the InChIKey of methyl 2-methoxy-4-methyl-3-oxohept-6-enoate?
The InChIKey is OETYHXBVYYMTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-6-7(2)8(11)9(13-3)10(12)14-4/h5,7,9H,1,6H2,2-4H3.
What are the key properties of methyl 2-methoxy-4-methyl-3-oxohept-6-enoate?
methyl 2-methoxy-4-methyl-3-oxohept-6-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 15642452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).