7-methoxy-4-methylheptan-3-one

C9H18O2 — CID 63548280

IUPAC7-methoxy-4-methylheptan-3-one
SMILESCCC(=O)C(C)CCCOC
InChIInChI=1S/C9H18O2/c1-4-9(10)8(2)6-5-7-11-3/h8H,4-7H2,1-3H3
InChIKeyIRZNBXDXIYALHI-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.03
Rot. Bonds6

About 7-methoxy-4-methylheptan-3-one

7-methoxy-4-methylheptan-3-one (PubChem CID 63548280) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 7-methoxy-4-methylheptan-3-one.

Molecular Properties

Compound Name7-methoxy-4-methylheptan-3-one
PubChem CID63548280
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name7-methoxy-4-methylheptan-3-one
SMILESCCC(=O)C(C)CCCOC
InChIInChI=1S/C9H18O2/c1-4-9(10)8(2)6-5-7-11-3/h8H,4-7H2,1-3H3
InChIKeyIRZNBXDXIYALHI-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-methoxy-4-methylheptan-3-one 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 7-methoxy-4-methylheptan-3-one?
The IUPAC name of 7-methoxy-4-methylheptan-3-one (CID 63548280) is 7-methoxy-4-methylheptan-3-one.
What is the SMILES notation for 7-methoxy-4-methylheptan-3-one?
The canonical SMILES for 7-methoxy-4-methylheptan-3-one is CCC(=O)C(C)CCCOC.
What is the InChIKey of 7-methoxy-4-methylheptan-3-one?
The InChIKey is IRZNBXDXIYALHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-9(10)8(2)6-5-7-11-3/h8H,4-7H2,1-3H3.
What are the key properties of 7-methoxy-4-methylheptan-3-one?
7-methoxy-4-methylheptan-3-one has a molecular weight of 158.24 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-methylheptan-3-one is sourced from PubChem (CID 63548280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).