methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate

C16H20O2 — CID 143860011

IUPACmethyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C16H20O2/c1-11-7-8-12(15(17)18-4)10-13(11)14-6-5-9-16(14,2)3/h6-8,10H,5,9H2,1-4H3
InChIKeyCKTPMGCNQKPAOT-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.99
Rot. Bonds2

About methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate

methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate (PubChem CID 143860011) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate
PubChem CID143860011
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namemethyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C16H20O2/c1-11-7-8-12(15(17)18-4)10-13(11)14-6-5-9-16(14,2)3/h6-8,10H,5,9H2,1-4H3
InChIKeyCKTPMGCNQKPAOT-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate
CID 177206813
methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate
CID 91221463
methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 160603414
methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
CID 155312908
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-(3-hydroxy-2-methylphenyl)-3-methylbenzoate
CID 22606889
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
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methyl 8-(4-methyl-3-pyridinyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407462
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
CID 90030357

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate?
The IUPAC name of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate (CID 143860011) is methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate is COC(=O)c1ccc(C)c(C2=CCCC2(C)C)c1.
What is the InChIKey of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate?
The InChIKey is CKTPMGCNQKPAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-11-7-8-12(15(17)18-4)10-13(11)14-6-5-9-16(14,2)3/h6-8,10H,5,9H2,1-4H3.
What are the key properties of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate?
methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate has a molecular weight of 244.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylbenzoate is sourced from PubChem (CID 143860011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).