1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one

C10H14O — CID 572666

IUPAC1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=CC(CC1=O)C2(C)C
InChIInChI=1S/C10H14O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h4-5,7H,6H2,1-3H3
InChIKeyBQJYIYRCGDNPLN-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one

1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one (PubChem CID 572666) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one
PubChem CID572666
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=CC(CC1=O)C2(C)C
InChIInChI=1S/C10H14O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h4-5,7H,6H2,1-3H3
InChIKeyBQJYIYRCGDNPLN-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.18
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 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one (CID 572666) is 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one is CC12C=CC(CC1=O)C2(C)C.
What is the InChIKey of 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is BQJYIYRCGDNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h4-5,7H,6H2,1-3H3.
What are the key properties of 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one?
1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 572666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).