(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid

C15H20O4 — CID 83958708

IUPAC(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C15H20O4/c1-4-6-11(10-15(16)17)12-7-8-13(19-5-2)14(9-12)18-3/h7-10H,4-6H2,1-3H3,(H,16,17)/b11-10+
InChIKeyLNGSQOPVOMMWSH-ZHACJKMWSA-N
MW264.32 g/mol
LogP3.36
Rot. Bonds7

About (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid

(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid (PubChem CID 83958708) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
PubChem CID83958708
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C15H20O4/c1-4-6-11(10-15(16)17)12-7-8-13(19-5-2)14(9-12)18-3/h7-10H,4-6H2,1-3H3,(H,16,17)/b11-10+
InChIKeyLNGSQOPVOMMWSH-ZHACJKMWSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
CID 70408350
(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid
CID 83957950
3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid
CID 70409059
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342
(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid
CID 83958249
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
(E)-3-(4-propylphenyl)hex-2-enoic acid
CID 93185097
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid
CID 83949724
(E)-3-(2,3-dihydro-1H-inden-5-yl)hex-2-enoic acid
CID 82049014

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid?
The IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid (CID 83958708) is (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid.
What is the SMILES notation for (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid?
The canonical SMILES for (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid is CCC/C(=C\C(=O)O)c1ccc(OCC)c(OC)c1.
What is the InChIKey of (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid?
The InChIKey is LNGSQOPVOMMWSH-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-6-11(10-15(16)17)12-7-8-13(19-5-2)14(9-12)18-3/h7-10H,4-6H2,1-3H3,(H,16,17)/b11-10+.
What are the key properties of (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid?
(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid is sourced from PubChem (CID 83958708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).