2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate

C16H20O3 — CID 175396158

IUPAC2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C16H20O3/c1-11(2)16(18)19-10-9-12-3-5-13(6-4-12)15(17)14-7-8-14/h3-6,11,14H,7-10H2,1-2H3
InChIKeyTZXQUWZXJMLUMX-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate

2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate (PubChem CID 175396158) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate
PubChem CID175396158
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C16H20O3/c1-11(2)16(18)19-10-9-12-3-5-13(6-4-12)15(17)14-7-8-14/h3-6,11,14H,7-10H2,1-2H3
InChIKeyTZXQUWZXJMLUMX-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate (CID 175396158) is 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate is CC(C)C(=O)OCCc1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate?
The InChIKey is TZXQUWZXJMLUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-11(2)16(18)19-10-9-12-3-5-13(6-4-12)15(17)14-7-8-14/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate?
2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate has a molecular weight of 260.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate is sourced from PubChem (CID 175396158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).