(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one

C13H18O — CID 164833479

IUPAC(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
SMILESC=CCC1(CC=C)C(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H18O/c1-3-7-13(8-4-2)11-6-5-10(9-11)12(13)14/h3-4,10-11H,1-2,5-9H2/t10-,11+/m1/s1
InChIKeyBMYIEDNKMGPSIB-MNOVXSKESA-N
MW190.29 g/mol
LogP3.12
Rot. Bonds4

About (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one

(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 164833479) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
PubChem CID164833479
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
SMILESC=CCC1(CC=C)C(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H18O/c1-3-7-13(8-4-2)11-6-5-10(9-11)12(13)14/h3-4,10-11H,1-2,5-9H2/t10-,11+/m1/s1
InChIKeyBMYIEDNKMGPSIB-MNOVXSKESA-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

(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
3,3-dihydroxybicyclo[2.2.1]heptan-2-one
CID 130030712
(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 15599975
(1S,4R)-spiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-one
CID 130826859
3-methyl-3-prop-2-enylcyclopentan-1-one
CID 10034694
3-hydroxy-2,2,4,4-tetrakis(prop-2-enyl)cyclobutan-1-one
CID 170693866
3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 164833317
7-prop-2-enylbicyclo[2.2.1]heptan-7-ol
CID 171053323
3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 164667910
methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
CID 45098783
3-oxospiro[bicyclo[2.2.1]heptane-2,2'-cyclopropane]-1'-carboxylic acid
CID 175836658
2-prop-2-enylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 121217383

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one (CID 164833479) is (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one is C=CCC1(CC=C)C(=O)[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is BMYIEDNKMGPSIB-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18O/c1-3-7-13(8-4-2)11-6-5-10(9-11)12(13)14/h3-4,10-11H,1-2,5-9H2/t10-,11+/m1/s1.
What are the key properties of (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one?
(1R,4S)-3,3-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 (1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 164833479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).