ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate

C19H24O4 — CID 56950889

IUPACethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(/C(C)=C/C(=O)OCC)cc1
InChIInChI=1S/C19H24O4/c1-4-6-13-23-18(20)12-9-16-7-10-17(11-8-16)15(3)14-19(21)22-5-2/h7-12,14H,4-6,13H2,1-3H3/b12-9+,15-14+
InChIKeyKFUKVQJPKYXNEN-HFCGUZMISA-N
MW316.40 g/mol
LogP4.01
Rot. Bonds8

About ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate

ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate (PubChem CID 56950889) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate
PubChem CID56950889
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Nameethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(/C(C)=C/C(=O)OCC)cc1
InChIInChI=1S/C19H24O4/c1-4-6-13-23-18(20)12-9-16-7-10-17(11-8-16)15(3)14-19(21)22-5-2/h7-12,14H,4-6,13H2,1-3H3/b12-9+,15-14+
InChIKeyKFUKVQJPKYXNEN-HFCGUZMISA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl 3-(4-propoxyphenyl)prop-2-enoate
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butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
butyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-enoate
CID 89277524
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
(4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 146556905
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate (CID 56950889) is ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate is CCCCOC(=O)/C=C/c1ccc(/C(C)=C/C(=O)OCC)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate?
The InChIKey is KFUKVQJPKYXNEN-HFCGUZMISA-N. The full InChI is InChI=1S/C19H24O4/c1-4-6-13-23-18(20)12-9-16-7-10-17(11-8-16)15(3)14-19(21)22-5-2/h7-12,14H,4-6,13H2,1-3H3/b12-9+,15-14+.
What are the key properties of ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate?
ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate is sourced from PubChem (CID 56950889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).