cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one

C10H16O2 — CID 92973632

IUPACcis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one
SMILESCC(C)=C1CC[C@@H](C)[C@H](O)C1=O
InChIInChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h7,9,11H,4-5H2,1-3H3/t7-,9+/m1/s1
InChIKeyNERBQKYEUCKPMC-APPZFPTMSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds

About cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one

cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one (PubChem CID 92973632) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one
PubChem CID92973632
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namecis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one
SMILESCC(C)=C1CC[C@@H](C)[C@H](O)C1=O
InChIInChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h7,9,11H,4-5H2,1-3H3/t7-,9+/m1/s1
InChIKeyNERBQKYEUCKPMC-APPZFPTMSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-5-propan-2-ylidenecyclopentan-1-one
CID 130027117
1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 162987530
carbon monoxide;bis((5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one);molybdenum
CID 10917458
(1R)-1,2-dimethyl-3-propan-2-ylidenecyclopentane
CID 58465362
(5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one
CID 11063055
(2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one
CID 10352008
ethane;4-hydroxy-N,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
CID 145337903
cis-(1S,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carbaldehyde
CID 131076653
(1S)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylic acid
CID 130705836
(1R,4R)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one
CID 15800986
2,5-dihydroxy-3-methylcyclohexan-1-one
CID 130036383
2-methyl-5-propan-2-ylidenecyclohexane-1-carboxylic acid
CID 69136768

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one?
The IUPAC name of cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one (CID 92973632) is cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one.
What is the SMILES notation for cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one?
The canonical SMILES for cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one is CC(C)=C1CC[C@@H](C)[C@H](O)C1=O.
What is the InChIKey of cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one?
The InChIKey is NERBQKYEUCKPMC-APPZFPTMSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h7,9,11H,4-5H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one?
cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one is sourced from PubChem (CID 92973632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).