triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate

C20H26O6 — CID 162400604

IUPACtriethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
SMILESC=C(CC(C(=O)OCC)C(C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C20H26O6/c1-5-24-18(21)16(13-14(4)15-11-9-8-10-12-15)17(19(22)25-6-2)20(23)26-7-3/h8-12,16-17H,4-7,13H2,1-3H3
InChIKeyXOEPUPQSMRBXMX-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.01
Rot. Bonds10

About triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate

triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate (PubChem CID 162400604) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
PubChem CID162400604
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Nametriethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
SMILESC=C(CC(C(=O)OCC)C(C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C20H26O6/c1-5-24-18(21)16(13-14(4)15-11-9-8-10-12-15)17(19(22)25-6-2)20(23)26-7-3/h8-12,16-17H,4-7,13H2,1-3H3
InChIKeyXOEPUPQSMRBXMX-UHFFFAOYSA-N
XLogP3.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.01
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'}

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Related Compounds

ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
ethyl 2-fluoro-4-phenylpent-4-enoate
CID 166658649
ethyl (2R)-2-(benzhydrylamino)-4-phenylpent-4-enoate
CID 58666213
butyl 2-hydroxy-4-phenylpent-4-enoate
CID 15878269
tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium
CID 143200350
ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11602245
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
CID 15882365
ethyl 5-phenylhex-5-enoate
CID 146276439
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
propan-2-yl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102028913
diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate
CID 12814273

Frequently Asked Questions

What is the IUPAC name of triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate?
The IUPAC name of triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate (CID 162400604) is triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate is C=C(CC(C(=O)OCC)C(C(=O)OCC)C(=O)OCC)c1ccccc1.
What is the InChIKey of triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate?
The InChIKey is XOEPUPQSMRBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-24-18(21)16(13-14(4)15-11-9-8-10-12-15)17(19(22)25-6-2)20(23)26-7-3/h8-12,16-17H,4-7,13H2,1-3H3.
What are the key properties of triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate?
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate has a molecular weight of 362.42 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate is sourced from PubChem (CID 162400604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).