ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate

C20H30O3 — CID 162420505

IUPACethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate
SMILESCCCCc1ccc(OC)c(CCCC)c1/C=C/C(=O)OCC
InChIInChI=1S/C20H30O3/c1-5-8-10-16-12-14-19(22-4)18(11-9-6-2)17(16)13-15-20(21)23-7-3/h12-15H,5-11H2,1-4H3/b15-13+
InChIKeySMGGKCWIGJSQTE-FYWRMAATSA-N
MW318.46 g/mol
LogP4.96
Rot. Bonds10

About ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate

ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate (PubChem CID 162420505) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate
PubChem CID162420505
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Nameethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate
SMILESCCCCc1ccc(OC)c(CCCC)c1/C=C/C(=O)OCC
InChIInChI=1S/C20H30O3/c1-5-8-10-16-12-14-19(22-4)18(11-9-6-2)17(16)13-15-20(21)23-7-3/h12-15H,5-11H2,1-4H3/b15-13+
InChIKeySMGGKCWIGJSQTE-FYWRMAATSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate (CID 162420505) is ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate is CCCCc1ccc(OC)c(CCCC)c1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate?
The InChIKey is SMGGKCWIGJSQTE-FYWRMAATSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-8-10-16-12-14-19(22-4)18(11-9-6-2)17(16)13-15-20(21)23-7-3/h12-15H,5-11H2,1-4H3/b15-13+.
What are the key properties of ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate?
ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162420505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).