bis(1-hydroxycyclohexyl)methanone

C13H22O3 — CID 18471209

IUPACbis(1-hydroxycyclohexyl)methanone
SMILESO=C(C1(O)CCCCC1)C1(O)CCCCC1
InChIInChI=1S/C13H22O3/c14-11(12(15)7-3-1-4-8-12)13(16)9-5-2-6-10-13/h15-16H,1-10H2
InChIKeyUXWSUTBOOHDZIL-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.95
Rot. Bonds2

About bis(1-hydroxycyclohexyl)methanone

bis(1-hydroxycyclohexyl)methanone (PubChem CID 18471209) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is bis(1-hydroxycyclohexyl)methanone.

Molecular Properties

Compound Namebis(1-hydroxycyclohexyl)methanone
PubChem CID18471209
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namebis(1-hydroxycyclohexyl)methanone
SMILESO=C(C1(O)CCCCC1)C1(O)CCCCC1
InChIInChI=1S/C13H22O3/c14-11(12(15)7-3-1-4-8-12)13(16)9-5-2-6-10-13/h15-16H,1-10H2
InChIKeyUXWSUTBOOHDZIL-UHFFFAOYSA-N
XLogP1.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Acetylcyclohexanol
CID 70745
3-Hydroxy-3-methyl-2,4-nonanedione
CID 12003251
2-Ethyl-2-hydroxycyclohexan-1-one
CID 12395952
1-Hydroxy-(1,1'-bi(cyclohexane))-4-one
CID 65918142
2-(1-Hydroxycyclohexyl)cyclohexan-1-one
CID 566680
Dodekahydrobenzoin
CID 10867944
1-(1-Hydroxycyclohexyl)butan-1-one
CID 13115545
2-Hydroxy-1-(1-hydroxycyclohexyl)ethan-1-one
CID 13486011
2-Cyclohexyl-2-hydroxycyclohexan-1-one
CID 121007224
1-Propanone, 1-(1-hydroxycyclohexyl)-2,2-dimethyl-
CID 11789898
3-Hydroxy-3-methylnonan-2-one
CID 13183556
2-Hydroxy-2-methylnonan-3-one
CID 23564121

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxycyclohexyl)methanone?
The IUPAC name of bis(1-hydroxycyclohexyl)methanone (CID 18471209) is bis(1-hydroxycyclohexyl)methanone.
What is the SMILES notation for bis(1-hydroxycyclohexyl)methanone?
The canonical SMILES for bis(1-hydroxycyclohexyl)methanone is O=C(C1(O)CCCCC1)C1(O)CCCCC1.
What is the InChIKey of bis(1-hydroxycyclohexyl)methanone?
The InChIKey is UXWSUTBOOHDZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c14-11(12(15)7-3-1-4-8-12)13(16)9-5-2-6-10-13/h15-16H,1-10H2.
What are the key properties of bis(1-hydroxycyclohexyl)methanone?
bis(1-hydroxycyclohexyl)methanone has a molecular weight of 226.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxycyclohexyl)methanone is sourced from PubChem (CID 18471209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).