(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate

C12H18O3 — CID 12779011

IUPAC(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H18O3/c1-7(13)15-9-8-5-6-12(4,10(9)14)11(8,2)3/h8-9H,5-6H2,1-4H3
InChIKeyYPAXJUOWVMOWIR-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds1

About (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate

(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate (PubChem CID 12779011) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate.

Molecular Properties

Compound Name(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate
PubChem CID12779011
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C12H18O3/c1-7(13)15-9-8-5-6-12(4,10(9)14)11(8,2)3/h8-9H,5-6H2,1-4H3
InChIKeyYPAXJUOWVMOWIR-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bornyl acetate, (-)-
CID 93009
Isobornyl propionate
CID 23617864
Isobornyl acetate
CID 637531
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate
CID 110801
Borneol propionate
CID 89306
Acetic acid 1,7,7-trimethyl-bicyclo(2.2.1)hept-2-yl ester
CID 6448
Isobornyl 2-methylbutyrate
CID 22082179
Isobornyl isovalerate
CID 76957121
Bornyl isovalerate
CID 23623651
Isobornyl isobutyrate
CID 174490
(1R,2S,4R)-(+)-Bornyl acetate
CID 443131
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
CID 6950273

Frequently Asked Questions

What is the IUPAC name of (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate?
The IUPAC name of (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate (CID 12779011) is (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate.
What is the SMILES notation for (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate?
The canonical SMILES for (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate is CC(=O)OC1C(=O)C2(C)CCC1C2(C)C.
What is the InChIKey of (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate?
The InChIKey is YPAXJUOWVMOWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(13)15-9-8-5-6-12(4,10(9)14)11(8,2)3/h8-9H,5-6H2,1-4H3.
What are the key properties of (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate?
(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl) acetate is sourced from PubChem (CID 12779011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).