butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate

C17H24O3 — CID 130331796

IUPACbutyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(OC(C)CC)cc1
InChIInChI=1S/C17H24O3/c1-4-6-13-19-17(18)12-9-15-7-10-16(11-8-15)20-14(3)5-2/h7-12,14H,4-6,13H2,1-3H3/b12-9+
InChIKeyIJWHSRDKWJXQCB-FMIVXFBMSA-N
MW276.38 g/mol
LogP4.22
Rot. Bonds8

About butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate

butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate (PubChem CID 130331796) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
PubChem CID130331796
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namebutyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(OC(C)CC)cc1
InChIInChI=1S/C17H24O3/c1-4-6-13-19-17(18)12-9-15-7-10-16(11-8-15)20-14(3)5-2/h7-12,14H,4-6,13H2,1-3H3/b12-9+
InChIKeyIJWHSRDKWJXQCB-FMIVXFBMSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.22
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 3-[4-(1-hydroxyethyl)phenyl]prop-2-enoate
CID 89277524
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807788
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
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
3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807784

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate (CID 130331796) is butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate is CCCCOC(=O)/C=C/c1ccc(OC(C)CC)cc1.
What is the InChIKey of butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is IJWHSRDKWJXQCB-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-6-13-19-17(18)12-9-15-7-10-16(11-8-15)20-14(3)5-2/h7-12,14H,4-6,13H2,1-3H3/b12-9+.
What are the key properties of butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate?
butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 276.38 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 130331796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).