2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C16H22O4 — CID 6450437

IUPAC2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCOCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C16H22O4/c1-3-4-11-19-12-13-20-16(17)10-7-14-5-8-15(18-2)9-6-14/h5-10H,3-4,11-13H2,1-2H3/b10-7+
InChIKeyLUPLDBUGMCGYST-JXMROGBWSA-N
MW278.35 g/mol
LogP3.07
Rot. Bonds9

About 2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate

2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6450437) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID6450437
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCOCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C16H22O4/c1-3-4-11-19-12-13-20-16(17)10-7-14-5-8-15(18-2)9-6-14/h5-10H,3-4,11-13H2,1-2H3/b10-7+
InChIKeyLUPLDBUGMCGYST-JXMROGBWSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.07
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

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
CID 163464588
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
pentyl (E)-3-(4-methoxyphenyl)prop-2-enoate;tetrapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153-heptaheptacontayne
CID 163634936
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
CID 175804614
butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
CID 130331796

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 6450437) is 2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate is CCCCOCCOC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is LUPLDBUGMCGYST-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-11-19-12-13-20-16(17)10-7-14-5-8-15(18-2)9-6-14/h5-10H,3-4,11-13H2,1-2H3/b10-7+.
What are the key properties of 2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 3.07, 9 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-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6450437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).