1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one

C13H22O — CID 86124807

IUPAC1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
SMILESC=C1CCC(C)C(C)(C)C1CC(C)=O
InChIInChI=1S/C13H22O/c1-9-6-7-10(2)13(4,5)12(9)8-11(3)14/h10,12H,1,6-8H2,2-5H3
InChIKeyNBPNMCOINZBLAR-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds2

About 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one

1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one (PubChem CID 86124807) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one.

Molecular Properties

Compound Name1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
PubChem CID86124807
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
SMILESC=C1CCC(C)C(C)(C)C1CC(C)=O
InChIInChI=1S/C13H22O/c1-9-6-7-10(2)13(4,5)12(9)8-11(3)14/h10,12H,1,6-8H2,2-5H3
InChIKeyNBPNMCOINZBLAR-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
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

1-[(4aR,6aS,7R,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]propan-2-one
CID 122402662
(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
CID 101240124
(1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10565597
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one
CID 70410107
[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate
CID 11299798
4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one
CID 162061519
3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one
CID 539981
(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde
CID 162929953
9-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-2,6-diene-1,5-diol
CID 162864992
(1S,2S,6R)-1-ethyl-1,2,6-trimethyl-3-methylidenecyclohexane
CID 157314245
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one?
The IUPAC name of 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one (CID 86124807) is 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one.
What is the SMILES notation for 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one?
The canonical SMILES for 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one is C=C1CCC(C)C(C)(C)C1CC(C)=O.
What is the InChIKey of 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one?
The InChIKey is NBPNMCOINZBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9-6-7-10(2)13(4,5)12(9)8-11(3)14/h10,12H,1,6-8H2,2-5H3.
What are the key properties of 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one?
1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one is sourced from PubChem (CID 86124807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).