3-methylbutyl 3-phenylpropanoate

C14H20O2 — CID 568843

IUPAC3-methylbutyl 3-phenylpropanoate
SMILESCC(C)CCOC(=O)CCc1ccccc1
InChIInChI=1S/C14H20O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyWDHICFSUJDFSIU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.21
Rot. Bonds6

About 3-methylbutyl 3-phenylpropanoate

3-methylbutyl 3-phenylpropanoate (PubChem CID 568843) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-methylbutyl 3-phenylpropanoate.

Molecular Properties

Compound Name3-methylbutyl 3-phenylpropanoate
PubChem CID568843
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-methylbutyl 3-phenylpropanoate
SMILESCC(C)CCOC(=O)CCc1ccccc1
InChIInChI=1S/C14H20O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyWDHICFSUJDFSIU-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-phenylpropanoate?
The IUPAC name of 3-methylbutyl 3-phenylpropanoate (CID 568843) is 3-methylbutyl 3-phenylpropanoate.
What is the SMILES notation for 3-methylbutyl 3-phenylpropanoate?
The canonical SMILES for 3-methylbutyl 3-phenylpropanoate is CC(C)CCOC(=O)CCc1ccccc1.
What is the InChIKey of 3-methylbutyl 3-phenylpropanoate?
The InChIKey is WDHICFSUJDFSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 3-methylbutyl 3-phenylpropanoate?
3-methylbutyl 3-phenylpropanoate has a molecular weight of 220.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-phenylpropanoate is sourced from PubChem (CID 568843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).