[(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate

C15H24O3 — CID 10467401

IUPAC[(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate
SMILESCCCC[C@@]12C[C@@H]1C[C@@H](CC=O)[C@@H](OC(C)=O)C2
InChIInChI=1S/C15H24O3/c1-3-4-6-15-9-13(15)8-12(5-7-16)14(10-15)18-11(2)17/h7,12-14H,3-6,8-10H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyJAMMRDPYAHEUKB-QPSCCSFWSA-N
MW252.35 g/mol
LogP3.11
Rot. Bonds6

About [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate

[(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate (PubChem CID 10467401) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate
PubChem CID10467401
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate
SMILESCCCC[C@@]12C[C@@H]1C[C@@H](CC=O)[C@@H](OC(C)=O)C2
InChIInChI=1S/C15H24O3/c1-3-4-6-15-9-13(15)8-12(5-7-16)14(10-15)18-11(2)17/h7,12-14H,3-6,8-10H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyJAMMRDPYAHEUKB-QPSCCSFWSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate?
The IUPAC name of [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate (CID 10467401) is [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate.
What is the SMILES notation for [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate?
The canonical SMILES for [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate is CCCC[C@@]12C[C@@H]1C[C@@H](CC=O)[C@@H](OC(C)=O)C2.
What is the InChIKey of [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate?
The InChIKey is JAMMRDPYAHEUKB-QPSCCSFWSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-4-6-15-9-13(15)8-12(5-7-16)14(10-15)18-11(2)17/h7,12-14H,3-6,8-10H2,1-2H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate?
[(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate has a molecular weight of 252.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,6S)-1-butyl-4-(2-oxoethyl)-3-bicyclo[4.1.0]heptanyl] acetate is sourced from PubChem (CID 10467401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).