4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one

C15H22O3 — CID 139249584

IUPAC4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(CCC2(C)OCCO2)C=CC(=O)CC1
InChIInChI=1S/C15H22O3/c1-3-6-15(7-4-13(16)5-8-15)10-9-14(2)17-11-12-18-14/h3-4,7H,1,5-6,8-12H2,2H3
InChIKeyVBCCCUQRLOGZER-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.01
Rot. Bonds5

About 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one

4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one (PubChem CID 139249584) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
PubChem CID139249584
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(CCC2(C)OCCO2)C=CC(=O)CC1
InChIInChI=1S/C15H22O3/c1-3-6-15(7-4-13(16)5-8-15)10-9-14(2)17-11-12-18-14/h3-4,7H,1,5-6,8-12H2,2H3
InChIKeyVBCCCUQRLOGZER-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.01
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

5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
1,4-Dioxadispiro[4.2.4.2]tetradec-11-en-10-one
CID 11138305
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
1,4-Dioxadispiro[4.1.57.35]pentadec-8-en-10-one
CID 85988981
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
7'a-Prop-2-enylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one
CID 359514
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate
CID 10660251
4-[2-(Methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 11106996

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one (CID 139249584) is 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one is C=CCC1(CCC2(C)OCCO2)C=CC(=O)CC1.
What is the InChIKey of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is VBCCCUQRLOGZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-6-15(7-4-13(16)5-8-15)10-9-14(2)17-11-12-18-14/h3-4,7H,1,5-6,8-12H2,2H3.
What are the key properties of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one?
4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.01, 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-enylcyclohex-2-en-1-one is sourced from PubChem (CID 139249584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).