1-methoxy-3-prop-2-enylheptan-2-one

C11H20O2 — CID 88759262

IUPAC1-methoxy-3-prop-2-enylheptan-2-one
SMILESC=CCC(CCCC)C(=O)COC
InChIInChI=1S/C11H20O2/c1-4-6-8-10(7-5-2)11(12)9-13-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyBQTLAIAVVQSWIM-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds8

About 1-methoxy-3-prop-2-enylheptan-2-one

1-methoxy-3-prop-2-enylheptan-2-one (PubChem CID 88759262) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-methoxy-3-prop-2-enylheptan-2-one.

Molecular Properties

Compound Name1-methoxy-3-prop-2-enylheptan-2-one
PubChem CID88759262
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name1-methoxy-3-prop-2-enylheptan-2-one
SMILESC=CCC(CCCC)C(=O)COC
InChIInChI=1S/C11H20O2/c1-4-6-8-10(7-5-2)11(12)9-13-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyBQTLAIAVVQSWIM-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methoxy-3-prop-2-enylheptan-2-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 1-methoxy-3-prop-2-enylheptan-2-one?
The IUPAC name of 1-methoxy-3-prop-2-enylheptan-2-one (CID 88759262) is 1-methoxy-3-prop-2-enylheptan-2-one.
What is the SMILES notation for 1-methoxy-3-prop-2-enylheptan-2-one?
The canonical SMILES for 1-methoxy-3-prop-2-enylheptan-2-one is C=CCC(CCCC)C(=O)COC.
What is the InChIKey of 1-methoxy-3-prop-2-enylheptan-2-one?
The InChIKey is BQTLAIAVVQSWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-8-10(7-5-2)11(12)9-13-3/h5,10H,2,4,6-9H2,1,3H3.
What are the key properties of 1-methoxy-3-prop-2-enylheptan-2-one?
1-methoxy-3-prop-2-enylheptan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-prop-2-enylheptan-2-one is sourced from PubChem (CID 88759262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).