methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate

C19H26O2 — CID 70500842

IUPACmethyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate
SMILESCCCC12CCC(c3ccc(C(=O)OC)cc3)(CC1)CC2
InChIInChI=1S/C19H26O2/c1-3-8-18-9-12-19(13-10-18,14-11-18)16-6-4-15(5-7-16)17(20)21-2/h4-7H,3,8-14H2,1-2H3
InChIKeyLKQVRJNMDAIPGH-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.87
Rot. Bonds4

About methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate

methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate (PubChem CID 70500842) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate
PubChem CID70500842
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Namemethyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate
SMILESCCCC12CCC(c3ccc(C(=O)OC)cc3)(CC1)CC2
InChIInChI=1S/C19H26O2/c1-3-8-18-9-12-19(13-10-18,14-11-18)16-6-4-15(5-7-16)17(20)21-2/h4-7H,3,8-14H2,1-2H3
InChIKeyLKQVRJNMDAIPGH-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70501230
acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol
CID 71321564
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
CID 164643853
methyl 4-(1-methylsulfonylcyclopropyl)benzoate
CID 165484033
methyl 4-[2-(1-ethylcyclopropyl)ethyl]benzoate
CID 134382420
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
CID 122384679
methyl 4-[(2-propylpyrrolidine-2-carbonyl)amino]benzoate
CID 106974927

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate?
The IUPAC name of methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate (CID 70500842) is methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate.
What is the SMILES notation for methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate?
The canonical SMILES for methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate is CCCC12CCC(c3ccc(C(=O)OC)cc3)(CC1)CC2.
What is the InChIKey of methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate?
The InChIKey is LKQVRJNMDAIPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-3-8-18-9-12-19(13-10-18,14-11-18)16-6-4-15(5-7-16)17(20)21-2/h4-7H,3,8-14H2,1-2H3.
What are the key properties of methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate?
methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate has a molecular weight of 286.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate is sourced from PubChem (CID 70500842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).