(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one

C11H16O — CID 129409262

IUPAC(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one
SMILESCCCCC1=C[C@H]2C(=O)C[C@H]2C1
InChIInChI=1S/C11H16O/c1-2-3-4-8-5-9-7-11(12)10(9)6-8/h6,9-10H,2-5,7H2,1H3/t9-,10-/m1/s1
InChIKeyMAWTVVQBHMACTP-NXEZZACHSA-N
MW164.25 g/mol
LogP2.71
Rot. Bonds3

About (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one

(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one (PubChem CID 129409262) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one.

Molecular Properties

Compound Name(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one
PubChem CID129409262
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one
SMILESCCCCC1=C[C@H]2C(=O)C[C@H]2C1
InChIInChI=1S/C11H16O/c1-2-3-4-8-5-9-7-11(12)10(9)6-8/h6,9-10H,2-5,7H2,1H3/t9-,10-/m1/s1
InChIKeyMAWTVVQBHMACTP-NXEZZACHSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.71
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,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one
CID 71582576
(1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one
CID 129283650
4-butyl-1-methyl-3H-pyrrol-2-one
CID 171490713
3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
CID 171974309
tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 86646125
2,4-dibutylcyclopent-2-en-1-one
CID 15110256
3-butylcyclopent-2-en-1-ol
CID 65174589
4-butyl-1,2-dimethyl-2,5-dihydropyrrole
CID 15505992
diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate
CID 131743293
5-butylcyclohexa-2,4-dien-1-amine
CID 146424387
N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine
CID 91470128
3-butylcyclohex-2-ene-1-carbaldehyde
CID 174734502

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one?
The IUPAC name of (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one (CID 129409262) is (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one.
What is the SMILES notation for (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one?
The canonical SMILES for (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one is CCCCC1=C[C@H]2C(=O)C[C@H]2C1.
What is the InChIKey of (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one?
The InChIKey is MAWTVVQBHMACTP-NXEZZACHSA-N. The full InChI is InChI=1S/C11H16O/c1-2-3-4-8-5-9-7-11(12)10(9)6-8/h6,9-10H,2-5,7H2,1H3/t9-,10-/m1/s1.
What are the key properties of (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one?
(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one has a molecular weight of 164.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one is sourced from PubChem (CID 129409262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).