1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate

C15H14O4 — CID 6423906

IUPAC1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate
SMILESC#C/C=C/COC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C15H14O4/c1-3-5-8-11-19-15(17)13-10-7-6-9-12(13)14(16)18-4-2/h1,5-10H,4,11H2,2H3/b8-5+
InChIKeyTZGMJMPSQOJWMW-VMPITWQZSA-N
MW258.27 g/mol
LogP2.21
Rot. Bonds5

About 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate

1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate (PubChem CID 6423906) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate
PubChem CID6423906
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate
SMILESC#C/C=C/COC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C15H14O4/c1-3-5-8-11-19-15(17)13-10-7-6-9-12(13)14(16)18-4-2/h1,5-10H,4,11H2,2H3/b8-5+
InChIKeyTZGMJMPSQOJWMW-VMPITWQZSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate
CID 5353063
pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate
CID 531205
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-ethynylbenzoate
CID 11816148
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
CID 89246806
CID 89246806

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate (CID 6423906) is 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate is C#C/C=C/COC(=O)c1ccccc1C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate?
The InChIKey is TZGMJMPSQOJWMW-VMPITWQZSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-5-8-11-19-15(17)13-10-7-6-9-12(13)14(16)18-4-2/h1,5-10H,4,11H2,2H3/b8-5+.
What are the key properties of 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate?
1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).