octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate

C20H30O4 — CID 175047565

IUPACoctyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOC(=O)C=Cc1ccc(OC)cc1OCC
InChIInChI=1S/C20H30O4/c1-4-6-7-8-9-10-15-24-20(21)14-12-17-11-13-18(22-3)16-19(17)23-5-2/h11-14,16H,4-10,15H2,1-3H3
InChIKeyQIJHLCQKMJYZBU-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.01
Rot. Bonds12

About octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate

octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 175047565) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameoctyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID175047565
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Nameoctyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOC(=O)C=Cc1ccc(OC)cc1OCC
InChIInChI=1S/C20H30O4/c1-4-6-7-8-9-10-15-24-20(21)14-12-17-11-13-18(22-3)16-19(17)23-5-2/h11-14,16H,4-10,15H2,1-3H3
InChIKeyQIJHLCQKMJYZBU-UHFFFAOYSA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.01
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

ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 90727035
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 130431542
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715

Frequently Asked Questions

What is the IUPAC name of octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 175047565) is octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate is CCCCCCCCOC(=O)C=Cc1ccc(OC)cc1OCC.
What is the InChIKey of octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is QIJHLCQKMJYZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-6-7-8-9-10-15-24-20(21)14-12-17-11-13-18(22-3)16-19(17)23-5-2/h11-14,16H,4-10,15H2,1-3H3.
What are the key properties of octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate?
octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 175047565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).