methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate

C14H16O3 — CID 147637134

IUPACmethyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C14H16O3/c1-10-3-5-11(6-4-10)9-12(15)14(7-8-14)13(16)17-2/h3-6H,7-9H2,1-2H3
InChIKeyGGWKTHNEXWNLTQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.06
Rot. Bonds4

About methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate

methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate (PubChem CID 147637134) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate
PubChem CID147637134
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C14H16O3/c1-10-3-5-11(6-4-10)9-12(15)14(7-8-14)13(16)17-2/h3-6H,7-9H2,1-2H3
InChIKeyGGWKTHNEXWNLTQ-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]butan-1-one;3,3-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]butan-1-one
CID 159085177
1-(1-aminocyclobutyl)-2-(4-methylphenyl)ethanone
CID 116598490
methyl 1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668185
1-[1-(dimethylamino)cycloheptyl]-2-(4-methylphenyl)ethanone
CID 79075079
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
methyl 1-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]cyclopropane-1-carboxylate
CID 115247688
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
CID 116922468
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256
2-(4-methylphenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569459
methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184435

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate (CID 147637134) is methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)Cc2ccc(C)cc2)CC1.
What is the InChIKey of methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate?
The InChIKey is GGWKTHNEXWNLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-10-3-5-11(6-4-10)9-12(15)14(7-8-14)13(16)17-2/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate?
methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 147637134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).