2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one

C17H26O — CID 71345096

IUPAC2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one
SMILESCC1C(C=C2CCCCC2=O)CC2CC1C2(C)C
InChIInChI=1S/C17H26O/c1-11-13(8-12-6-4-5-7-16(12)18)9-14-10-15(11)17(14,2)3/h8,11,13-15H,4-7,9-10H2,1-3H3
InChIKeyHVIYPHWJPLTIIW-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.37
Rot. Bonds1

About 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one

2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one (PubChem CID 71345096) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one
PubChem CID71345096
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one
SMILESCC1C(C=C2CCCCC2=O)CC2CC1C2(C)C
InChIInChI=1S/C17H26O/c1-11-13(8-12-6-4-5-7-16(12)18)9-14-10-15(11)17(14,2)3/h8,11,13-15H,4-7,9-10H2,1-3H3
InChIKeyHVIYPHWJPLTIIW-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one (CID 71345096) is 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one is CC1C(C=C2CCCCC2=O)CC2CC1C2(C)C.
What is the InChIKey of 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one?
The InChIKey is HVIYPHWJPLTIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-11-13(8-12-6-4-5-7-16(12)18)9-14-10-15(11)17(14,2)3/h8,11,13-15H,4-7,9-10H2,1-3H3.
What are the key properties of 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one?
2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one has a molecular weight of 246.39 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 71345096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).