3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one

C17H24O2 — CID 70028807

IUPAC3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one
SMILESC=C(C)C(=O)CC1(CC(=O)C(=C)C)CC2CCC1C2
InChIInChI=1S/C17H24O2/c1-11(2)15(18)9-17(10-16(19)12(3)4)8-13-5-6-14(17)7-13/h13-14H,1,3,5-10H2,2,4H3
InChIKeyVWXAAEMNAGNCLK-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.86
Rot. Bonds6

About 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one

3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one (PubChem CID 70028807) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one
PubChem CID70028807
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one
SMILESC=C(C)C(=O)CC1(CC(=O)C(=C)C)CC2CCC1C2
InChIInChI=1S/C17H24O2/c1-11(2)15(18)9-17(10-16(19)12(3)4)8-13-5-6-14(17)7-13/h13-14H,1,3,5-10H2,2,4H3
InChIKeyVWXAAEMNAGNCLK-UHFFFAOYSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one?
The IUPAC name of 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one (CID 70028807) is 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one?
The canonical SMILES for 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one is C=C(C)C(=O)CC1(CC(=O)C(=C)C)CC2CCC1C2.
What is the InChIKey of 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one?
The InChIKey is VWXAAEMNAGNCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-11(2)15(18)9-17(10-16(19)12(3)4)8-13-5-6-14(17)7-13/h13-14H,1,3,5-10H2,2,4H3.
What are the key properties of 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one?
3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one has a molecular weight of 260.38 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one is sourced from PubChem (CID 70028807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).