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

C13H20O3 — CID 135016162

IUPAC4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESCC1CCC(=O)C=C1CCC1(C)OCCO1
InChIInChI=1S/C13H20O3/c1-10-3-4-12(14)9-11(10)5-6-13(2)15-7-8-16-13/h9-10H,3-8H2,1-2H3
InChIKeyGPWHQZXMYPUMFJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds3

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

4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one (PubChem CID 135016162) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
PubChem CID135016162
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESCC1CCC(=O)C=C1CCC1(C)OCCO1
InChIInChI=1S/C13H20O3/c1-10-3-4-12(14)9-11(10)5-6-13(2)15-7-8-16-13/h9-10H,3-8H2,1-2H3
InChIKeyGPWHQZXMYPUMFJ-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
(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
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
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10933480
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
6-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 44191057

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
The IUPAC name of 4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one (CID 135016162) is 4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one is CC1CCC(=O)C=C1CCC1(C)OCCO1.
What is the InChIKey of 4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
The InChIKey is GPWHQZXMYPUMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10-3-4-12(14)9-11(10)5-6-13(2)15-7-8-16-13/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135016162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).