[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate

C14H22O4 — CID 14335936

IUPAC[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1C2CCC(C2)C1(C)C
InChIInChI=1S/C14H22O4/c1-8(15)17-13(18-9(2)16)12-10-5-6-11(7-10)14(12,3)4/h10-13H,5-7H2,1-4H3
InChIKeyUQVOFBLZRHTPGN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.51
Rot. Bonds3

About [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate

[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate (PubChem CID 14335936) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate
PubChem CID14335936
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1C2CCC(C2)C1(C)C
InChIInChI=1S/C14H22O4/c1-8(15)17-13(18-9(2)16)12-10-5-6-11(7-10)14(12,3)4/h10-13H,5-7H2,1-4H3
InChIKeyUQVOFBLZRHTPGN-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] 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

1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 98051573
2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanal
CID 22914140
5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
CID 71319236
1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylbut-3-en-1-ol
CID 70605401
[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate
CID 20829162
(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one
CID 19181326
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 14779202
(1S,3R,4R)-2,2,3-trimethylbicyclo[2.2.1]heptane
CID 14744268
(2E)-1-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]-2-hydroxyiminopropan-1-one
CID 177444300
(1R,2R,4S)-3,3-dimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 164833462
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
3-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 54247080

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate?
The IUPAC name of [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate (CID 14335936) is [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate?
The canonical SMILES for [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate is CC(=O)OC(OC(C)=O)C1C2CCC(C2)C1(C)C.
What is the InChIKey of [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate?
The InChIKey is UQVOFBLZRHTPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(15)17-13(18-9(2)16)12-10-5-6-11(7-10)14(12,3)4/h10-13H,5-7H2,1-4H3.
What are the key properties of [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate?
[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate has a molecular weight of 254.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate is sourced from PubChem (CID 14335936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).