butyl 3-phenylpropanoate

C13H18O2 — CID 568855

IUPACbutyl 3-phenylpropanoate
SMILESCCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C13H18O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyLDYUGYKDRCVGMQ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.96
Rot. Bonds6

About butyl 3-phenylpropanoate

butyl 3-phenylpropanoate (PubChem CID 568855) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is butyl 3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 3-phenylpropanoate
PubChem CID568855
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Namebutyl 3-phenylpropanoate
SMILESCCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C13H18O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyLDYUGYKDRCVGMQ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-phenylpropanoate?
The IUPAC name of butyl 3-phenylpropanoate (CID 568855) is butyl 3-phenylpropanoate.
What is the SMILES notation for butyl 3-phenylpropanoate?
The canonical SMILES for butyl 3-phenylpropanoate is CCCCOC(=O)CCc1ccccc1.
What is the InChIKey of butyl 3-phenylpropanoate?
The InChIKey is LDYUGYKDRCVGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3.
What are the key properties of butyl 3-phenylpropanoate?
butyl 3-phenylpropanoate has a molecular weight of 206.29 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-phenylpropanoate is sourced from PubChem (CID 568855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).