1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one

C14H24O3 — CID 44603762

IUPAC1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one
SMILESCC(=O)C[C@@H]1CCC[C@@H](C)[C@]1(C)C1OCCO1
InChIInChI=1S/C14H24O3/c1-10-5-4-6-12(9-11(2)15)14(10,3)13-16-7-8-17-13/h10,12-13H,4-9H2,1-3H3/t10-,12+,14+/m1/s1
InChIKeyQTVIMUXMBXEDQE-OSMZGAPFSA-N
MW240.34 g/mol
LogP2.78
Rot. Bonds3

About 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one

1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one (PubChem CID 44603762) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one
PubChem CID44603762
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one
SMILESCC(=O)C[C@@H]1CCC[C@@H](C)[C@]1(C)C1OCCO1
InChIInChI=1S/C14H24O3/c1-10-5-4-6-12(9-11(2)15)14(10,3)13-16-7-8-17-13/h10,12-13H,4-9H2,1-3H3/t10-,12+,14+/m1/s1
InChIKeyQTVIMUXMBXEDQE-OSMZGAPFSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one with MolForge

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Related Compounds

(3R,3aS,7aR)-3-ethoxy-7,7-dimethyl-1,3,3a,4,6,7a-hexahydro-2-benzofuran-5-one
CID 45094293
2-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 10774339
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 132820480
(1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one
CID 10867934
(1R,2S,6S)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one
CID 11075051
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 11183218
(1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 11746687
3-[2-(1,3-Dioxolan-2-yl)ethyl]-3-methylcyclohexan-1-one
CID 12452561
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
2-(3,3-Ethylenedioxypropyl)cyclododecanone
CID 14975046
3-[2-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)propan-2-yl]cyclopentan-1-one
CID 15122652
methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate
CID 44603819

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one?
The IUPAC name of 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one (CID 44603762) is 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one.
What is the SMILES notation for 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one?
The canonical SMILES for 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one is CC(=O)C[C@@H]1CCC[C@@H](C)[C@]1(C)C1OCCO1.
What is the InChIKey of 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one?
The InChIKey is QTVIMUXMBXEDQE-OSMZGAPFSA-N. The full InChI is InChI=1S/C14H24O3/c1-10-5-4-6-12(9-11(2)15)14(10,3)13-16-7-8-17-13/h10,12-13H,4-9H2,1-3H3/t10-,12+,14+/m1/s1.
What are the key properties of 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one?
1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one has a molecular weight of 240.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one is sourced from PubChem (CID 44603762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).