5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one

C12H22O2 — CID 59045631

IUPAC5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one
SMILESCC(=O)C(C)CC[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C12H22O2/c1-9(10(2)13)7-8-11-5-3-4-6-12(11)14/h9,11-12,14H,3-8H2,1-2H3/t9?,11-,12-/m0/s1
InChIKeyCDESJDSUJSDZSP-WEBCLNCGSA-N
MW198.31 g/mol
LogP2.54
Rot. Bonds4

About 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one

5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one (PubChem CID 59045631) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one.

Molecular Properties

Compound Name5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one
PubChem CID59045631
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one
SMILESCC(=O)C(C)CC[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C12H22O2/c1-9(10(2)13)7-8-11-5-3-4-6-12(11)14/h9,11-12,14H,3-8H2,1-2H3/t9?,11-,12-/m0/s1
InChIKeyCDESJDSUJSDZSP-WEBCLNCGSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one?
The IUPAC name of 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one (CID 59045631) is 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one.
What is the SMILES notation for 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one?
The canonical SMILES for 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one is CC(=O)C(C)CC[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one?
The InChIKey is CDESJDSUJSDZSP-WEBCLNCGSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(10(2)13)7-8-11-5-3-4-6-12(11)14/h9,11-12,14H,3-8H2,1-2H3/t9?,11-,12-/m0/s1.
What are the key properties of 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one?
5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-hydroxycyclohexyl]-3-methylpentan-2-one is sourced from PubChem (CID 59045631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).