8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one

C15H22O — CID 101134923

IUPAC8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one
SMILESC=CCCC12C3CC(CC(=O)C1C3)C2(C)C
InChIInChI=1S/C15H22O/c1-4-5-6-15-11-7-10(14(15,2)3)9-13(16)12(15)8-11/h4,10-12H,1,5-9H2,2-3H3
InChIKeyVKGGDNNLGAEMSE-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds3

About 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one

8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one (PubChem CID 101134923) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one.

Molecular Properties

Compound Name8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one
PubChem CID101134923
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one
SMILESC=CCCC12C3CC(CC(=O)C1C3)C2(C)C
InChIInChI=1S/C15H22O/c1-4-5-6-15-11-7-10(14(15,2)3)9-13(16)12(15)8-11/h4,10-12H,1,5-9H2,2-3H3
InChIKeyVKGGDNNLGAEMSE-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
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 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one?
The IUPAC name of 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one (CID 101134923) is 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one.
What is the SMILES notation for 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one?
The canonical SMILES for 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one is C=CCCC12C3CC(CC(=O)C1C3)C2(C)C.
What is the InChIKey of 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one?
The InChIKey is VKGGDNNLGAEMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-4-5-6-15-11-7-10(14(15,2)3)9-13(16)12(15)8-11/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one?
8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one has a molecular weight of 218.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one is sourced from PubChem (CID 101134923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).