cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one

C11H18O2 — CID 14470982

IUPACcis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one
SMILESC=CC(C)[C@@]1(O)C(=O)CCC[C@@H]1C
InChIInChI=1S/C11H18O2/c1-4-8(2)11(13)9(3)6-5-7-10(11)12/h4,8-9,13H,1,5-7H2,2-3H3/t8?,9-,11-/m0/s1
InChIKeyDGNVECQEQDYCNW-PCFYAGROSA-N
MW182.26 g/mol
LogP1.93
Rot. Bonds2

About cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one

cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one (PubChem CID 14470982) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one
PubChem CID14470982
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namecis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one
SMILESC=CC(C)[C@@]1(O)C(=O)CCC[C@@H]1C
InChIInChI=1S/C11H18O2/c1-4-8(2)11(13)9(3)6-5-7-10(11)12/h4,8-9,13H,1,5-7H2,2-3H3/t8?,9-,11-/m0/s1
InChIKeyDGNVECQEQDYCNW-PCFYAGROSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R,3R,6S)-2-ethenyl-3-hydroxy-3-methyl-6-propan-2-ylcyclohexyl]propan-2-one
CID 21580082
(1S,5Z,11R)-11-hydroxybicyclo[9.4.0]pentadec-5-en-2-one
CID 11817223
1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone
CID 134930772
cis-(2S,3S)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 134931117
1-(2-Hydroxy-2-prop-2-enylcyclohexyl)-2-methylprop-2-en-1-one
CID 138975442
2-Hydroxy-2-(2-methylbut-3-en-2-yl)cyclohexan-1-one
CID 11063051
2-But-3-en-2-yl-2-hydroxycyclohexan-1-one
CID 13056272
(2R)-2-hydroxy-2-[(3S)-pent-1-en-3-yl]cyclohexan-1-one
CID 102505763
(2R)-2-[(3S)-hex-1-en-3-yl]-2-hydroxycyclohexan-1-one
CID 102505764
(2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one
CID 102505765
(2R)-2-hydroxy-2-[(3S)-6-methylhept-1-en-3-yl]cyclohexan-1-one
CID 102505766
6-(2-Hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 23443076

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one?
The IUPAC name of cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one (CID 14470982) is cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one?
The canonical SMILES for cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one is C=CC(C)[C@@]1(O)C(=O)CCC[C@@H]1C.
What is the InChIKey of cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one?
The InChIKey is DGNVECQEQDYCNW-PCFYAGROSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-8(2)11(13)9(3)6-5-7-10(11)12/h4,8-9,13H,1,5-7H2,2-3H3/t8?,9-,11-/m0/s1.
What are the key properties of cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one?
cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one is sourced from PubChem (CID 14470982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).