butyl 3-(4-propoxyphenyl)prop-2-enoate

C16H22O3 — CID 130331854

IUPACbutyl 3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(OCCC)cc1
InChIInChI=1S/C16H22O3/c1-3-5-13-19-16(17)11-8-14-6-9-15(10-7-14)18-12-4-2/h6-11H,3-5,12-13H2,1-2H3
InChIKeyAFHOCXCVKBHHRW-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.83
Rot. Bonds8

About butyl 3-(4-propoxyphenyl)prop-2-enoate

butyl 3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 130331854) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is butyl 3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(4-propoxyphenyl)prop-2-enoate
PubChem CID130331854
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namebutyl 3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(OCCC)cc1
InChIInChI=1S/C16H22O3/c1-3-5-13-19-16(17)11-8-14-6-9-15(10-7-14)18-12-4-2/h6-11H,3-5,12-13H2,1-2H3
InChIKeyAFHOCXCVKBHHRW-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of butyl 3-(4-propoxyphenyl)prop-2-enoate (CID 130331854) is butyl 3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for butyl 3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for butyl 3-(4-propoxyphenyl)prop-2-enoate is CCCCOC(=O)C=Cc1ccc(OCCC)cc1.
What is the InChIKey of butyl 3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is AFHOCXCVKBHHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-13-19-16(17)11-8-14-6-9-15(10-7-14)18-12-4-2/h6-11H,3-5,12-13H2,1-2H3.
What are the key properties of butyl 3-(4-propoxyphenyl)prop-2-enoate?
butyl 3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 130331854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).