2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one

C10H18O3 — CID 130149053

IUPAC2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
SMILESCC1CC(CO)C(=O)C(O)C(C)C1
InChIInChI=1S/C10H18O3/c1-6-3-7(2)9(12)10(13)8(4-6)5-11/h6-9,11-12H,3-5H2,1-2H3
InChIKeyQWBPWRKFPNAICI-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.59
Rot. Bonds1

About 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one

2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one (PubChem CID 130149053) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one.

Molecular Properties

Compound Name2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
PubChem CID130149053
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
SMILESCC1CC(CO)C(=O)C(O)C(C)C1
InChIInChI=1S/C10H18O3/c1-6-3-7(2)9(12)10(13)8(4-6)5-11/h6-9,11-12H,3-5H2,1-2H3
InChIKeyQWBPWRKFPNAICI-UHFFFAOYSA-N
XLogP0.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
CID 102074323
trans-(2S,6S)-2-(hydroxymethyl)-4,6-dimethylcyclohexan-1-one
CID 67149597
2-(hydroxymethyl)-6-methyl-4-propan-2-ylcyclohexan-1-one
CID 23443017
2,5-dihydroxy-3-methylcyclohexan-1-one
CID 130036383
(2S,4R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-one
CID 58758225
(3S)-3-(hydroxymethyl)-5-methyloxolan-2-one
CID 70587872
(2S,4R,6R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)cyclohexan-1-one
CID 11047381
1,3,5-trimethyl-2-(2,4,6-trimethylcyclohexyl)cyclohexane
CID 59549992
6-(hydroxymethyl)-2,4-dimethylcyclohexen-1-ol
CID 145284011
3,7-dimethylbicyclo[3.3.1]nonan-9-one
CID 101110552
(2R,4S,7S,12R)-12-(hydroxymethyl)-2,4,8,10-tetramethyl-1,5-dioxaspiro[5.6]dodecan-7-ol
CID 101366335
methane;1,2,4-trimethylcyclopentane
CID 157268000

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one?
The IUPAC name of 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one (CID 130149053) is 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one.
What is the SMILES notation for 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one?
The canonical SMILES for 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one is CC1CC(CO)C(=O)C(O)C(C)C1.
What is the InChIKey of 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one?
The InChIKey is QWBPWRKFPNAICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-3-7(2)9(12)10(13)8(4-6)5-11/h6-9,11-12H,3-5H2,1-2H3.
What are the key properties of 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one?
2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one has a molecular weight of 186.25 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one is sourced from PubChem (CID 130149053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).