methyl 4-cycloheptyl-2-methylbenzoate

C16H22O2 — CID 135331828

IUPACmethyl 4-cycloheptyl-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2CCCCCC2)cc1C
InChIInChI=1S/C16H22O2/c1-12-11-14(9-10-15(12)16(17)18-2)13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3
InChIKeyGFDRYOIOSBHOMM-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.22
Rot. Bonds2

About methyl 4-cycloheptyl-2-methylbenzoate

methyl 4-cycloheptyl-2-methylbenzoate (PubChem CID 135331828) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 4-cycloheptyl-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-cycloheptyl-2-methylbenzoate
PubChem CID135331828
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 4-cycloheptyl-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2CCCCCC2)cc1C
InChIInChI=1S/C16H22O2/c1-12-11-14(9-10-15(12)16(17)18-2)13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3
InChIKeyGFDRYOIOSBHOMM-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate
CID 154726562
methyl 4-(4-methoxycyclohexyl)-2-methylbenzoate
CID 67159282
4-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylic acid
CID 118628389
methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate
CID 67159662
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
methyl 2-amino-5-cyclobutylbenzoate
CID 107367727
methyl 3-cyclohexylbenzoate
CID 67160762
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate
CID 59020674
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591

Frequently Asked Questions

What is the IUPAC name of methyl 4-cycloheptyl-2-methylbenzoate?
The IUPAC name of methyl 4-cycloheptyl-2-methylbenzoate (CID 135331828) is methyl 4-cycloheptyl-2-methylbenzoate.
What is the SMILES notation for methyl 4-cycloheptyl-2-methylbenzoate?
The canonical SMILES for methyl 4-cycloheptyl-2-methylbenzoate is COC(=O)c1ccc(C2CCCCCC2)cc1C.
What is the InChIKey of methyl 4-cycloheptyl-2-methylbenzoate?
The InChIKey is GFDRYOIOSBHOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12-11-14(9-10-15(12)16(17)18-2)13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3.
What are the key properties of methyl 4-cycloheptyl-2-methylbenzoate?
methyl 4-cycloheptyl-2-methylbenzoate has a molecular weight of 246.35 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cycloheptyl-2-methylbenzoate is sourced from PubChem (CID 135331828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).