1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone

C14H22O3 — CID 144530795

IUPAC1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone
SMILESCC(=O)C1CC(C)C(C(C)=O)[C@@H](C)C1C(C)=O
InChIInChI=1S/C14H22O3/c1-7-6-12(9(3)15)14(11(5)17)8(2)13(7)10(4)16/h7-8,12-14H,6H2,1-5H3/t7?,8-,12?,13?,14?/m1/s1
InChIKeyHZMKWMVEDWOVRJ-ZIWCIARVSA-N
MW238.33 g/mol
LogP2.28
Rot. Bonds3

About 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone

1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone (PubChem CID 144530795) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone
PubChem CID144530795
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone
SMILESCC(=O)C1CC(C)C(C(C)=O)[C@@H](C)C1C(C)=O
InChIInChI=1S/C14H22O3/c1-7-6-12(9(3)15)14(11(5)17)8(2)13(7)10(4)16/h7-8,12-14H,6H2,1-5H3/t7?,8-,12?,13?,14?/m1/s1
InChIKeyHZMKWMVEDWOVRJ-ZIWCIARVSA-N
XLogP2.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3,4-triacetylcyclopentyl)ethanone
CID 20647725
(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid
CID 131165134
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
2,5-dimethylcyclohexane-1,4-dicarboxylate
CID 21247464
1-(1,2,5-trimethylpiperidin-4-yl)ethanone
CID 45086487
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
(1R,2S,3S,4S)-2,3,4-trimethylcyclopentane-1-carboxylic acid
CID 44722597
ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone
CID 143360983
trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone?
The IUPAC name of 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone (CID 144530795) is 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone?
The canonical SMILES for 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone is CC(=O)C1CC(C)C(C(C)=O)[C@@H](C)C1C(C)=O.
What is the InChIKey of 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone?
The InChIKey is HZMKWMVEDWOVRJ-ZIWCIARVSA-N. The full InChI is InChI=1S/C14H22O3/c1-7-6-12(9(3)15)14(11(5)17)8(2)13(7)10(4)16/h7-8,12-14H,6H2,1-5H3/t7?,8-,12?,13?,14?/m1/s1.
What are the key properties of 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone?
1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone is sourced from PubChem (CID 144530795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).