(2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one

C11H20O2 — CID 175915940

IUPAC(2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one
SMILESCC[C@H](C)[C@@H]1CC(CO)CCC1=O
InChIInChI=1S/C11H20O2/c1-3-8(2)10-6-9(7-12)4-5-11(10)13/h8-10,12H,3-7H2,1-2H3/t8-,9?,10-/m0/s1
InChIKeyGCPCEUHAJCOPDS-SMILAEQMSA-N
MW184.28 g/mol
LogP2.01
Rot. Bonds3

About (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one

(2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one (PubChem CID 175915940) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one
PubChem CID175915940
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one
SMILESCC[C@H](C)[C@@H]1CC(CO)CCC1=O
InChIInChI=1S/C11H20O2/c1-3-8(2)10-6-9(7-12)4-5-11(10)13/h8-10,12H,3-7H2,1-2H3/t8-,9?,10-/m0/s1
InChIKeyGCPCEUHAJCOPDS-SMILAEQMSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one (CID 175915940) is (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one is CC[C@H](C)[C@@H]1CC(CO)CCC1=O.
What is the InChIKey of (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is GCPCEUHAJCOPDS-SMILAEQMSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-8(2)10-6-9(7-12)4-5-11(10)13/h8-10,12H,3-7H2,1-2H3/t8-,9?,10-/m0/s1.
What are the key properties of (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one?
(2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-butan-2-yl]-4-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 175915940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).