1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one

C13H20O — CID 539536

IUPAC1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one
SMILESC=C1C(CC(C)=O)CC2CC1C2(C)C
InChIInChI=1S/C13H20O/c1-8(14)5-10-6-11-7-12(9(10)2)13(11,3)4/h10-12H,2,5-7H2,1,3-4H3
InChIKeyZJKXUGPLOAFMNP-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.20
Rot. Bonds2

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

1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one (PubChem CID 539536) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one.

Molecular Properties

Compound Name1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one
PubChem CID539536
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one
SMILESC=C1C(CC(C)=O)CC2CC1C2(C)C
InChIInChI=1S/C13H20O/c1-8(14)5-10-6-11-7-12(9(10)2)13(11,3)4/h10-12H,2,5-7H2,1,3-4H3
InChIKeyZJKXUGPLOAFMNP-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.20
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-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one?
The IUPAC name of 1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one (CID 539536) is 1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one.
What is the SMILES notation for 1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one?
The canonical SMILES for 1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one is C=C1C(CC(C)=O)CC2CC1C2(C)C.
What is the InChIKey of 1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one?
The InChIKey is ZJKXUGPLOAFMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-8(14)5-10-6-11-7-12(9(10)2)13(11,3)4/h10-12H,2,5-7H2,1,3-4H3.
What are the key properties of 1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one?
1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one is sourced from PubChem (CID 539536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).