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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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).