1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one

C13H18O — CID 123772845

IUPAC1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
SMILESC=CCC1C(=O)C2(CC=C)CCC1C2
InChIInChI=1S/C13H18O/c1-3-5-11-10-6-8-13(9-10,7-4-2)12(11)14/h3-4,10-11H,1-2,5-9H2
InChIKeyWQLMXZPIVGVGGU-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.12
Rot. Bonds4

About 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one

1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 123772845) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
PubChem CID123772845
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
SMILESC=CCC1C(=O)C2(CC=C)CCC1C2
InChIInChI=1S/C13H18O/c1-3-5-11-10-6-8-13(9-10,7-4-2)12(11)14/h3-4,10-11H,1-2,5-9H2
InChIKeyWQLMXZPIVGVGGU-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylbicyclo[3.2.1]octan-3-one
CID 121217199
2-oxo-1,3-bis(prop-2-enyl)cyclopentane-1-carboxylic acid
CID 70565050
(1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 11106200
(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione
CID 10867813
(3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 130914773
3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
CID 130030499
(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
CID 11173704
trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
CID 102373492
(8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one
CID 101070766
8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione
CID 54539716
(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
CID 164833479
(3S,5S)-5-(hydroxymethyl)-3-methyl-3-prop-2-enylpyrrolidin-2-one
CID 142636257

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one (CID 123772845) is 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one is C=CCC1C(=O)C2(CC=C)CCC1C2.
What is the InChIKey of 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is WQLMXZPIVGVGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-3-5-11-10-6-8-13(9-10,7-4-2)12(11)14/h3-4,10-11H,1-2,5-9H2.
What are the key properties of 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one?
1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 123772845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).