trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one

C12H18O — CID 11513853

IUPACtrans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one
SMILESC=C[C@H]1CC(=O)C[C@H](C=C)C1(C)C
InChIInChI=1S/C12H18O/c1-5-9-7-11(13)8-10(6-2)12(9,3)4/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-/m0/s1
InChIKeyGXDZYBDWGIEKOZ-UWVGGRQHSA-N
MW178.28 g/mol
LogP2.98
Rot. Bonds2

About trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one

trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one (PubChem CID 11513853) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one
PubChem CID11513853
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Nametrans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one
SMILESC=C[C@H]1CC(=O)C[C@H](C=C)C1(C)C
InChIInChI=1S/C12H18O/c1-5-9-7-11(13)8-10(6-2)12(9,3)4/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-/m0/s1
InChIKeyGXDZYBDWGIEKOZ-UWVGGRQHSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.98
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

trans-(2R,3S)-2,3-bis(ethenyl)-2-methylcyclopentan-1-one
CID 86338732
cis-(2S,3S)-2,3-bis(ethenyl)-2-methylcyclopentan-1-one
CID 86338731
4-ethenyl-2,2,3,3-tetramethylcyclohexan-1-one
CID 141082850
3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
CID 130030499
(8R,9S,10R,13S,14S,17S)-1-ethenyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 174483993
5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one
CID 14400674
(2-ethenyl-1-methylcyclobutyl)silane
CID 173136645
7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373
cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 102312000
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one
CID 14396080
trans-(1R,3R)-2,2-dimethylcyclobutane-1,3-dicarbaldehyde
CID 93496108

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one (CID 11513853) is trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one is C=C[C@H]1CC(=O)C[C@H](C=C)C1(C)C.
What is the InChIKey of trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one?
The InChIKey is GXDZYBDWGIEKOZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O/c1-5-9-7-11(13)8-10(6-2)12(9,3)4/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-/m0/s1.
What are the key properties of trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one?
trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one has a molecular weight of 178.28 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 11513853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).