phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C14H18O2 — CID 580412

IUPACphenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)Oc2ccccc2)C1(C)C
InChIInChI=1S/C14H18O2/c1-13(2)11(14(13,3)4)12(15)16-10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeySXWXGTDCNXFEAN-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.27
Rot. Bonds2

About phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 580412) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namephenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID580412
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namephenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)Oc2ccccc2)C1(C)C
InChIInChI=1S/C14H18O2/c1-13(2)11(14(13,3)4)12(15)16-10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeySXWXGTDCNXFEAN-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl 2,2,3,3-tetramethylcyclopropane-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

Frequently Asked Questions

What is the IUPAC name of phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 580412) is phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)Oc2ccccc2)C1(C)C.
What is the InChIKey of phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is SXWXGTDCNXFEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-13(2)11(14(13,3)4)12(15)16-10-8-6-5-7-9-10/h5-9,11H,1-4H3.
What are the key properties of phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 218.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 580412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).