2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate

C18H24O4 — CID 163464588

IUPAC2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
SMILESCCCCOCCOC(=O)/C=C/c1ccc(CC(C)=O)cc1
InChIInChI=1S/C18H24O4/c1-3-4-11-21-12-13-22-18(20)10-9-16-5-7-17(8-6-16)14-15(2)19/h5-10H,3-4,11-14H2,1-2H3/b10-9+
InChIKeyCHNAVASBDZOMCH-MDZDMXLPSA-N
MW304.39 g/mol
LogP3.19
Rot. Bonds10

About 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate

2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate (PubChem CID 163464588) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
PubChem CID163464588
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
SMILESCCCCOCCOC(=O)/C=C/c1ccc(CC(C)=O)cc1
InChIInChI=1S/C18H24O4/c1-3-4-11-21-12-13-22-18(20)10-9-16-5-7-17(8-6-16)14-15(2)19/h5-10H,3-4,11-14H2,1-2H3/b10-9+
InChIKeyCHNAVASBDZOMCH-MDZDMXLPSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.19
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

2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
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
CID 130331854
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
CID 130331796
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68601181
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
CID 130348603
butyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-enoate
CID 89277524

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate?
The IUPAC name of 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate (CID 163464588) is 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate?
The canonical SMILES for 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate is CCCCOCCOC(=O)/C=C/c1ccc(CC(C)=O)cc1.
What is the InChIKey of 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate?
The InChIKey is CHNAVASBDZOMCH-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-4-11-21-12-13-22-18(20)10-9-16-5-7-17(8-6-16)14-15(2)19/h5-10H,3-4,11-14H2,1-2H3/b10-9+.
What are the key properties of 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate?
2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate has a molecular weight of 304.39 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate is sourced from PubChem (CID 163464588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).