1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone

C11H20O3 — CID 142932088

IUPAC1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone
SMILESCC(=O)C1CC(C(C)C)C(O)CC1O
InChIInChI=1S/C11H20O3/c1-6(2)8-4-9(7(3)12)11(14)5-10(8)13/h6,8-11,13-14H,4-5H2,1-3H3
InChIKeyMSZCLGBPTBSJRS-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.98
Rot. Bonds2

About 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone

1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone (PubChem CID 142932088) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone
PubChem CID142932088
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone
SMILESCC(=O)C1CC(C(C)C)C(O)CC1O
InChIInChI=1S/C11H20O3/c1-6(2)8-4-9(7(3)12)11(14)5-10(8)13/h6,8-11,13-14H,4-5H2,1-3H3
InChIKeyMSZCLGBPTBSJRS-UHFFFAOYSA-N
XLogP0.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol
CID 157009791
1-[(1S,2S)-2-(1-hydroxyethyl)cyclopropyl]ethanone
CID 170449125
trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 59617928
(1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol
CID 177300411
trans-(1S,2R)-2-propan-2-ylcyclopropane-1-carboxamide
CID 130399557
(1S)-2-methyl-5-propan-2-ylcyclohexane-1,4-diol
CID 91437445
cis-(2R,5R)-2-methyl-5-propan-2-ylcyclohexane-1,4-diol
CID 157009951
1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
CID 59752307
(1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol
CID 130918219
cis-(1R,2S)-3,5-di(propan-2-yl)cyclopentane-1,2-diol
CID 162463333
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
(1S,2S,4R)-4-methyl-2-propan-2-ylcyclohexan-1-ol
CID 15605903

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone?
The IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone (CID 142932088) is 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone.
What is the SMILES notation for 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone?
The canonical SMILES for 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone is CC(=O)C1CC(C(C)C)C(O)CC1O.
What is the InChIKey of 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone?
The InChIKey is MSZCLGBPTBSJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6(2)8-4-9(7(3)12)11(14)5-10(8)13/h6,8-11,13-14H,4-5H2,1-3H3.
What are the key properties of 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone?
1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone has a molecular weight of 200.28 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-propan-2-ylcyclohexyl)ethanone is sourced from PubChem (CID 142932088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).