triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate

C19H24O6 — CID 12021311

IUPACtriethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)/C(=C/c1ccccc1)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H24O6/c1-4-23-17(20)15(12-14-10-8-7-9-11-14)13-16(18(21)24-5-2)19(22)25-6-3/h7-12,16H,4-6,13H2,1-3H3/b15-12+
InChIKeyHIAXCISLTQZTNT-NTCAYCPXSA-N
MW348.40 g/mol
LogP2.77
Rot. Bonds9

About triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate

triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate (PubChem CID 12021311) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
PubChem CID12021311
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Nametriethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)/C(=C/c1ccccc1)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H24O6/c1-4-23-17(20)15(12-14-10-8-7-9-11-14)13-16(18(21)24-5-2)19(22)25-6-3/h7-12,16H,4-6,13H2,1-3H3/b15-12+
InChIKeyHIAXCISLTQZTNT-NTCAYCPXSA-N
XLogP2.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-benzylidenedecanoate
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ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
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1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
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diethyl 2-[(Z)-1,2-diphenylethenyl]butanedioate
CID 101392631
ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate
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ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate
CID 10422125

Frequently Asked Questions

What is the IUPAC name of triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate?
The IUPAC name of triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate (CID 12021311) is triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate.
What is the SMILES notation for triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate?
The canonical SMILES for triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate is CCOC(=O)/C(=C/c1ccccc1)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate?
The InChIKey is HIAXCISLTQZTNT-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H24O6/c1-4-23-17(20)15(12-14-10-8-7-9-11-14)13-16(18(21)24-5-2)19(22)25-6-3/h7-12,16H,4-6,13H2,1-3H3/b15-12+.
What are the key properties of triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate?
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate is sourced from PubChem (CID 12021311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).