2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate

C19H30O3 — CID 71169314

IUPAC2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCC(C(C)(C)OC(=O)C2CC3CC2CC3C)C(=O)C1
InChIInChI=1S/C19H30O3/c1-11-5-6-16(17(20)7-11)19(3,4)22-18(21)15-10-13-9-14(15)8-12(13)2/h11-16H,5-10H2,1-4H3
InChIKeyKONWTIJZTVVDRA-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.00
Rot. Bonds3

About 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate

2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 71169314) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID71169314
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCC(C(C)(C)OC(=O)C2CC3CC2CC3C)C(=O)C1
InChIInChI=1S/C19H30O3/c1-11-5-6-16(17(20)7-11)19(3,4)22-18(21)15-10-13-9-14(15)8-12(13)2/h11-16H,5-10H2,1-4H3
InChIKeyKONWTIJZTVVDRA-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 158545262
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one
CID 11694263
2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one
CID 15563355
(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223
2-(2-cyclopropylpropan-2-yl)-5-methylcyclohexan-1-one
CID 64765340
cis-(2R,5R)-2-(2,4-dimethylpent-4-en-2-yl)-5-methylcyclohexan-1-one
CID 11572009
(E)-5-methyl-5-(4-methyl-2-oxocyclohexyl)hex-2-enoic acid
CID 14195347
tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
CID 129175526
tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate
CID 138557166
cis-(2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-one
CID 10537454
tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
CID 138719311

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 71169314) is 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1CCC(C(C)(C)OC(=O)C2CC3CC2CC3C)C(=O)C1.
What is the InChIKey of 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KONWTIJZTVVDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-11-5-6-16(17(20)7-11)19(3,4)22-18(21)15-10-13-9-14(15)8-12(13)2/h11-16H,5-10H2,1-4H3.
What are the key properties of 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 71169314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).