butyl 4-phenylbut-3-enoate

C14H18O2 — CID 575894

IUPACbutyl 4-phenylbut-3-enoate
SMILESCCCCOC(=O)CC=Cc1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-12-16-14(15)11-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3
InChIKeyIMKYZJRUXPHTGE-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.43
Rot. Bonds6

About butyl 4-phenylbut-3-enoate

butyl 4-phenylbut-3-enoate (PubChem CID 575894) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is butyl 4-phenylbut-3-enoate.

Molecular Properties

Compound Namebutyl 4-phenylbut-3-enoate
PubChem CID575894
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namebutyl 4-phenylbut-3-enoate
SMILESCCCCOC(=O)CC=Cc1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-12-16-14(15)11-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3
InChIKeyIMKYZJRUXPHTGE-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.43
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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Related Compounds

butyl (E)-4-(4-chlorophenyl)but-3-enoate
CID 122230464
dodecyl (E)-4-(4-formylphenyl)but-3-enoate
CID 43835964
2-(dimethylamino)ethyl (E)-4-phenylbut-3-enoate
CID 102115295
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
ethyl 4-(4-anilinophenyl)but-3-enoate
CID 170797083
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl (E)-8-phenyloct-7-enoate
CID 139263664

Frequently Asked Questions

What is the IUPAC name of butyl 4-phenylbut-3-enoate?
The IUPAC name of butyl 4-phenylbut-3-enoate (CID 575894) is butyl 4-phenylbut-3-enoate.
What is the SMILES notation for butyl 4-phenylbut-3-enoate?
The canonical SMILES for butyl 4-phenylbut-3-enoate is CCCCOC(=O)CC=Cc1ccccc1.
What is the InChIKey of butyl 4-phenylbut-3-enoate?
The InChIKey is IMKYZJRUXPHTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-12-16-14(15)11-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3.
What are the key properties of butyl 4-phenylbut-3-enoate?
butyl 4-phenylbut-3-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-phenylbut-3-enoate is sourced from PubChem (CID 575894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).