[2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate

C13H16O3 — CID 57150422

IUPAC[2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate
SMILESCc1ccc(OC2C(OC=O)C2(C)C)cc1
InChIInChI=1S/C13H16O3/c1-9-4-6-10(7-5-9)16-12-11(15-8-14)13(12,2)3/h4-8,11-12H,1-3H3
InChIKeyNQWALXGLCBLWGL-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.32
Rot. Bonds4

About [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate

[2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate (PubChem CID 57150422) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate
PubChem CID57150422
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate
SMILESCc1ccc(OC2C(OC=O)C2(C)C)cc1
InChIInChI=1S/C13H16O3/c1-9-4-6-10(7-5-9)16-12-11(15-8-14)13(12,2)3/h4-8,11-12H,1-3H3
InChIKeyNQWALXGLCBLWGL-UHFFFAOYSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate?
The IUPAC name of [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate (CID 57150422) is [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate.
What is the SMILES notation for [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate?
The canonical SMILES for [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate is Cc1ccc(OC2C(OC=O)C2(C)C)cc1.
What is the InChIKey of [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate?
The InChIKey is NQWALXGLCBLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-4-6-10(7-5-9)16-12-11(15-8-14)13(12,2)3/h4-8,11-12H,1-3H3.
What are the key properties of [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate?
[2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate has a molecular weight of 220.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(4-methylphenoxy)cyclopropyl] formate is sourced from PubChem (CID 57150422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).