ethyl (E)-2-butoxy-3-phenylprop-2-enoate

C15H20O3 — CID 70582415

IUPACethyl (E)-2-butoxy-3-phenylprop-2-enoate
SMILESCCCCO/C(=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20O3/c1-3-5-11-18-14(15(16)17-4-2)12-13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3/b14-12+
InChIKeyCDXAJYKCAMAJIF-WYMLVPIESA-N
MW248.32 g/mol
LogP3.41
Rot. Bonds7

About ethyl (E)-2-butoxy-3-phenylprop-2-enoate

ethyl (E)-2-butoxy-3-phenylprop-2-enoate (PubChem CID 70582415) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl (E)-2-butoxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-butoxy-3-phenylprop-2-enoate
PubChem CID70582415
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl (E)-2-butoxy-3-phenylprop-2-enoate
SMILESCCCCO/C(=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20O3/c1-3-5-11-18-14(15(16)17-4-2)12-13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3/b14-12+
InChIKeyCDXAJYKCAMAJIF-WYMLVPIESA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 141374612
ethyl 3-phenyl-2-(2-phenylethoxy)prop-2-enoate
CID 175073664
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol
CID 87853239
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
ethyl 2-benzylidenedecanoate
CID 70212022
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 140781645
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-butoxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-butoxy-3-phenylprop-2-enoate (CID 70582415) is ethyl (E)-2-butoxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-butoxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-butoxy-3-phenylprop-2-enoate is CCCCO/C(=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-butoxy-3-phenylprop-2-enoate?
The InChIKey is CDXAJYKCAMAJIF-WYMLVPIESA-N. The full InChI is InChI=1S/C15H20O3/c1-3-5-11-18-14(15(16)17-4-2)12-13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3/b14-12+.
What are the key properties of ethyl (E)-2-butoxy-3-phenylprop-2-enoate?
ethyl (E)-2-butoxy-3-phenylprop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-butoxy-3-phenylprop-2-enoate is sourced from PubChem (CID 70582415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).