cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one

C11H18O — CID 14007129

IUPACcis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one
SMILESC=C[C@@H]1CC(=O)CC[C@H]1C(C)C
InChIInChI=1S/C11H18O/c1-4-9-7-10(12)5-6-11(9)8(2)3/h4,8-9,11H,1,5-7H2,2-3H3/t9-,11+/m1/s1
InChIKeyQXNSYXCBSUUXGY-KOLCDFICSA-N
MW166.26 g/mol
LogP2.81
Rot. Bonds2

About cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one

cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one (PubChem CID 14007129) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one
PubChem CID14007129
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Namecis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one
SMILESC=C[C@@H]1CC(=O)CC[C@H]1C(C)C
InChIInChI=1S/C11H18O/c1-4-9-7-10(12)5-6-11(9)8(2)3/h4,8-9,11H,1,5-7H2,2-3H3/t9-,11+/m1/s1
InChIKeyQXNSYXCBSUUXGY-KOLCDFICSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one
CID 121421968
4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one
CID 165497021
(3S)-3-propan-2-ylcyclopentan-1-one
CID 10855459
cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one
CID 131844247
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one
CID 146389651
1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate
CID 102482179
3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one
CID 12715926
8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one
CID 13300880
3-but-3-enylcyclopentan-1-one
CID 13045271
3-(1-hydroxyethyl)cyclopentan-1-one
CID 76687141
4-but-3-enyl-3-methylcyclohexan-1-one
CID 12571440

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one (CID 14007129) is cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one is C=C[C@@H]1CC(=O)CC[C@H]1C(C)C.
What is the InChIKey of cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one?
The InChIKey is QXNSYXCBSUUXGY-KOLCDFICSA-N. The full InChI is InChI=1S/C11H18O/c1-4-9-7-10(12)5-6-11(9)8(2)3/h4,8-9,11H,1,5-7H2,2-3H3/t9-,11+/m1/s1.
What are the key properties of cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one?
cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 14007129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).