1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate

C18H18O6 — CID 10969566

IUPAC1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
SMILESCCOC(=O)C(=CC(=O)OCC#Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H18O6/c1-3-22-17(20)15(18(21)23-4-2)13-16(19)24-12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,12H2,1-2H3
InChIKeyNLSJHGGWPFOBRS-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.63
Rot. Bonds6

About 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate

1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate (PubChem CID 10969566) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
PubChem CID10969566
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
SMILESCCOC(=O)C(=CC(=O)OCC#Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H18O6/c1-3-22-17(20)15(18(21)23-4-2)13-16(19)24-12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,12H2,1-2H3
InChIKeyNLSJHGGWPFOBRS-UHFFFAOYSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.63
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate
CID 11110251
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
3-phenylprop-2-ynyl methylsulfanylformate
CID 121220624
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate
CID 132938649
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate
CID 10554169
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate (CID 10969566) is 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate is CCOC(=O)C(=CC(=O)OCC#Cc1ccccc1)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate?
The InChIKey is NLSJHGGWPFOBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-3-22-17(20)15(18(21)23-4-2)13-16(19)24-12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,12H2,1-2H3.
What are the key properties of 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate?
1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate is sourced from PubChem (CID 10969566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).