methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate

C17H24O2 — CID 154726562

IUPACmethyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2CCC(C)(C)CC2)cc1C
InChIInChI=1S/C17H24O2/c1-12-11-14(5-6-15(12)16(18)19-4)13-7-9-17(2,3)10-8-13/h5-6,11,13H,7-10H2,1-4H3
InChIKeyYHRRZZPXNGTWCT-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.47
Rot. Bonds2

About methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate

methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate (PubChem CID 154726562) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate
PubChem CID154726562
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Namemethyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2CCC(C)(C)CC2)cc1C
InChIInChI=1S/C17H24O2/c1-12-11-14(5-6-15(12)16(18)19-4)13-7-9-17(2,3)10-8-13/h5-6,11,13H,7-10H2,1-4H3
InChIKeyYHRRZZPXNGTWCT-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate?
The IUPAC name of methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate (CID 154726562) is methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate is COC(=O)c1ccc(C2CCC(C)(C)CC2)cc1C.
What is the InChIKey of methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate?
The InChIKey is YHRRZZPXNGTWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-12-11-14(5-6-15(12)16(18)19-4)13-7-9-17(2,3)10-8-13/h5-6,11,13H,7-10H2,1-4H3.
What are the key properties of methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate?
methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate has a molecular weight of 260.38 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate is sourced from PubChem (CID 154726562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).