(3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate

C16H24O3 — CID 162916192

IUPAC(3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate
SMILESCC(=O)OCC1=C(C(C)=O)CC(C)(C)CC2CC12C
InChIInChI=1S/C16H24O3/c1-10(17)13-8-15(3,4)6-12-7-16(12,5)14(13)9-19-11(2)18/h12H,6-9H2,1-5H3
InChIKeyQVZNWDPXVCEFOY-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds3

About (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate

(3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate (PubChem CID 162916192) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate.

Molecular Properties

Compound Name(3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate
PubChem CID162916192
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate
SMILESCC(=O)OCC1=C(C(C)=O)CC(C)(C)CC2CC12C
InChIInChI=1S/C16H24O3/c1-10(17)13-8-15(3,4)6-12-7-16(12,5)14(13)9-19-11(2)18/h12H,6-9H2,1-5H3
InChIKeyQVZNWDPXVCEFOY-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate?
The IUPAC name of (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate (CID 162916192) is (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate.
What is the SMILES notation for (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate?
The canonical SMILES for (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate is CC(=O)OCC1=C(C(C)=O)CC(C)(C)CC2CC12C.
What is the InChIKey of (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate?
The InChIKey is QVZNWDPXVCEFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(17)13-8-15(3,4)6-12-7-16(12,5)14(13)9-19-11(2)18/h12H,6-9H2,1-5H3.
What are the key properties of (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate?
(3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)methyl acetate is sourced from PubChem (CID 162916192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).