4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one

C16H22O3 — CID 10967305

IUPAC4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one
SMILESC=CCC1=CC(CC=C)(CCOCOC)C=CC1=O
InChIInChI=1S/C16H22O3/c1-4-6-14-12-16(8-5-2,9-7-15(14)17)10-11-19-13-18-3/h4-5,7,9,12H,1-2,6,8,10-11,13H2,3H3
InChIKeyIKCOOLQYCQZVDN-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.20
Rot. Bonds9

About 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one

4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one (PubChem CID 10967305) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one
PubChem CID10967305
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one
SMILESC=CCC1=CC(CC=C)(CCOCOC)C=CC1=O
InChIInChI=1S/C16H22O3/c1-4-6-14-12-16(8-5-2,9-7-15(14)17)10-11-19-13-18-3/h4-5,7,9,12H,1-2,6,8,10-11,13H2,3H3
InChIKeyIKCOOLQYCQZVDN-UHFFFAOYSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-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 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one (CID 10967305) is 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one is C=CCC1=CC(CC=C)(CCOCOC)C=CC1=O.
What is the InChIKey of 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one?
The InChIKey is IKCOOLQYCQZVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-6-14-12-16(8-5-2,9-7-15(14)17)10-11-19-13-18-3/h4-5,7,9,12H,1-2,6,8,10-11,13H2,3H3.
What are the key properties of 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one?
4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one has a molecular weight of 262.35 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethoxy)ethyl]-2,4-bis(prop-2-enyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10967305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).