(2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one

C9H16O3 — CID 10487397

IUPAC(2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one
SMILESCC[C@@H](O)[C@@]1(O)CCCCC1=O
InChIInChI=1S/C9H16O3/c1-2-7(10)9(12)6-4-3-5-8(9)11/h7,10,12H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyISSLPOFVZIVXKB-APPZFPTMSA-N
MW172.22 g/mol
LogP0.63
Rot. Bonds2

About (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one

(2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one (PubChem CID 10487397) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one
PubChem CID10487397
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one
SMILESCC[C@@H](O)[C@@]1(O)CCCCC1=O
InChIInChI=1S/C9H16O3/c1-2-7(10)9(12)6-4-3-5-8(9)11/h7,10,12H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyISSLPOFVZIVXKB-APPZFPTMSA-N
XLogP0.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one (CID 10487397) is (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one is CC[C@@H](O)[C@@]1(O)CCCCC1=O.
What is the InChIKey of (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one?
The InChIKey is ISSLPOFVZIVXKB-APPZFPTMSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-7(10)9(12)6-4-3-5-8(9)11/h7,10,12H,2-6H2,1H3/t7-,9+/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one?
(2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one has a molecular weight of 172.22 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[(1R)-1-hydroxypropyl]cyclohexan-1-one is sourced from PubChem (CID 10487397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).