(5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate

C16H22O2 — CID 137492386

IUPAC(5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C2CC2(C)C)c1
InChIInChI=1S/C16H22O2/c1-10(2)12-7-6-11(3)8-14(12)18-15(17)13-9-16(13,4)5/h6-8,10,13H,9H2,1-5H3
InChIKeyUJGZNRFPJKTSFO-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.07
Rot. Bonds3

About (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate

(5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 137492386) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate
PubChem CID137492386
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C2CC2(C)C)c1
InChIInChI=1S/C16H22O2/c1-10(2)12-7-6-11(3)8-14(12)18-15(17)13-9-16(13,4)5/h6-8,10,13H,9H2,1-5H3
InChIKeyUJGZNRFPJKTSFO-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate 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

ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056823
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 15581523
(5-methyl-2-propan-2-ylphenyl) N-cyclohexylcarbamate
CID 134151064
(5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 18834308
(5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861744
(5-methyl-2-propan-2-ylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057343
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057344
(2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate
CID 78773356
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 21234298

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate (CID 137492386) is (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate is Cc1ccc(C(C)C)c(OC(=O)C2CC2(C)C)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is UJGZNRFPJKTSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-10(2)12-7-6-11(3)8-14(12)18-15(17)13-9-16(13,4)5/h6-8,10,13H,9H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate?
(5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 137492386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).