4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one

C13H16O3 — CID 102160511

IUPAC4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(CC2OCCO2)C=CC(=O)C=C1
InChIInChI=1S/C13H16O3/c1-2-5-13(6-3-11(14)4-7-13)10-12-15-8-9-16-12/h2-4,6-7,12H,1,5,8-10H2
InChIKeyCBEDEAGRTSLPMD-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds4

About 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one

4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one (PubChem CID 102160511) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID102160511
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(CC2OCCO2)C=CC(=O)C=C1
InChIInChI=1S/C13H16O3/c1-2-5-13(6-3-11(14)4-7-13)10-12-15-8-9-16-12/h2-4,6-7,12H,1,5,8-10H2
InChIKeyCBEDEAGRTSLPMD-UHFFFAOYSA-N
XLogP2.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-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

Related Compounds

(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one
CID 16723533
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 139249586
1,4-Dioxadispiro[4.1.5.2]tetradeca-8,11-dien-10-one
CID 559892
(E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal
CID 15324222
(E)-4-[1-(2-Methyl-1,3-dioxolan-2-yl)cyclopropyl]-3-buten-2-one
CID 22042477
4-[1-(2-Methyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 53716016
(E)-6-[2-(2-methylbutan-2-yl)-1,3-dioxolan-2-yl]hex-3-en-2-one
CID 144179765
4-[2-(Methoxymethoxy)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 86198861
(E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one
CID 177451579

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one (CID 102160511) is 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one is C=CCC1(CC2OCCO2)C=CC(=O)C=C1.
What is the InChIKey of 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The InChIKey is CBEDEAGRTSLPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-5-13(6-3-11(14)4-7-13)10-12-15-8-9-16-12/h2-4,6-7,12H,1,5,8-10H2.
What are the key properties of 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?
4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one has a molecular weight of 220.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102160511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).