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

C14H22O3 — CID 85435954

IUPACmethyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCOC(=O)CCC1C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C14H22O3/c1-13(2)10-7-8-14(13,3)12(16)9(10)5-6-11(15)17-4/h9-10H,5-8H2,1-4H3
InChIKeyREFBTFSUDJXWPZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.58
Rot. Bonds3

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

methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 85435954) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID85435954
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCOC(=O)CCC1C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C14H22O3/c1-13(2)10-7-8-14(13,3)12(16)9(10)5-6-11(15)17-4/h9-10H,5-8H2,1-4H3
InChIKeyREFBTFSUDJXWPZ-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Methyl 2-norbornanecarboxylate
CID 261531
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 575405
2-Methylbicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 524298
Methyl 6-oxobicyclo(2.2.1)heptane-2-carboxylate
CID 12268689
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
CID 15944652
Dimethyl 5-oxobicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 274485
Methyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 373311
Methyl 2-[2-(cyclohexylmethyl)-3-oxocyclopentyl]acetate
CID 145994274
Methyl 5-oxobicyclo(2.2.1)heptane-2-carboxylate
CID 13023914
Methyl 3-oxotricyclo[2.2.1.0,2,6]heptane-1-carboxylate
CID 21724707
Methyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate
CID 58456348

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate (CID 85435954) is methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate is COC(=O)CCC1C(=O)C2(C)CCC1C2(C)C.
What is the InChIKey of methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is REFBTFSUDJXWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2)10-7-8-14(13,3)12(16)9(10)5-6-11(15)17-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate?
methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 238.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 85435954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).