4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one

C15H20O3 — CID 139249586

IUPAC4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(CCC2(C)OCCO2)C=CC(=O)C=C1
InChIInChI=1S/C15H20O3/c1-3-6-15(7-4-13(16)5-8-15)10-9-14(2)17-11-12-18-14/h3-5,7-8H,1,6,9-12H2,2H3
InChIKeySMNPCUZUHPJKJR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.79
Rot. Bonds5

About 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one

4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one (PubChem CID 139249586) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID139249586
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(CCC2(C)OCCO2)C=CC(=O)C=C1
InChIInChI=1S/C15H20O3/c1-3-6-15(7-4-13(16)5-8-15)10-9-14(2)17-11-12-18-14/h3-5,7-8H,1,6,9-12H2,2H3
InChIKeySMNPCUZUHPJKJR-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dioxaspiro[4.5]dec-6-en-8-one, 7,9,9-trimethyl-
CID 11769425
(2S)-2-(1,3-dioxolan-2-ylmethyl)-3-methylspiro[4.5]deca-3,6,9-trien-8-one
CID 16723533
(E)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]hex-3-en-2-one
CID 101549963
2-(1,4-Dimethylcyclohex-3-en-1-yl)-2-methyl-1,3-dioxolane
CID 134992232
2-Methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 134993895
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 139249584
1,4-Dioxadispiro[4.1.5.2]tetradeca-8,11-dien-10-one
CID 559892
(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal
CID 15324223
(E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal
CID 20719972
(2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal
CID 20719982
(E)-4-[1-(2-hexyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 22042295
(E)-4-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 22042391

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one (CID 139249586) is 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one is C=CCC1(CCC2(C)OCCO2)C=CC(=O)C=C1.
What is the InChIKey of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The InChIKey is SMNPCUZUHPJKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-6-15(7-4-13(16)5-8-15)10-9-14(2)17-11-12-18-14/h3-5,7-8H,1,6,9-12H2,2H3.
What are the key properties of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one?
4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 139249586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).