(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid

C16H22O5 — CID 125470550

IUPAC(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid
SMILESCCOc1cc(/C(C)=C/C(=O)O)cc(OCC)c1OCC
InChIInChI=1S/C16H22O5/c1-5-19-13-9-12(11(4)8-15(17)18)10-14(20-6-2)16(13)21-7-3/h8-10H,5-7H2,1-4H3,(H,17,18)/b11-8+
InChIKeyVYWFETNFQXZRBL-DHZHZOJOSA-N
MW294.35 g/mol
LogP3.37
Rot. Bonds8

About (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid

(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid (PubChem CID 125470550) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid
PubChem CID125470550
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid
SMILESCCOc1cc(/C(C)=C/C(=O)O)cc(OCC)c1OCC
InChIInChI=1S/C16H22O5/c1-5-19-13-9-12(11(4)8-15(17)18)10-14(20-6-2)16(13)21-7-3/h8-10H,5-7H2,1-4H3,(H,17,18)/b11-8+
InChIKeyVYWFETNFQXZRBL-DHZHZOJOSA-N
XLogP3.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxy-3-fluorophenyl)but-2-enoic acid
CID 82287324
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845
3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one
CID 115780575
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
3,4,5-triethoxyphenol
CID 19754898
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
3,4,5-triethoxybenzoyl isocyanate
CID 103513036
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
CID 83958708
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione
CID 108534384
2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid
CID 119209294
3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
CID 70155103

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid (CID 125470550) is (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid is CCOc1cc(/C(C)=C/C(=O)O)cc(OCC)c1OCC.
What is the InChIKey of (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid?
The InChIKey is VYWFETNFQXZRBL-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-19-13-9-12(11(4)8-15(17)18)10-14(20-6-2)16(13)21-7-3/h8-10H,5-7H2,1-4H3,(H,17,18)/b11-8+.
What are the key properties of (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid?
(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 125470550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).