[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate

C13H12O3 — CID 5353063

IUPAC[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate
SMILESC#C/C=C/COC(=O)c1ccccc1OC
InChIInChI=1S/C13H12O3/c1-3-4-7-10-16-13(14)11-8-5-6-9-12(11)15-2/h1,4-9H,10H2,2H3/b7-4+
InChIKeyMRQQDBRYOKWHPC-QPJJXVBHSA-N
MW216.24 g/mol
LogP2.04
Rot. Bonds4

About [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate

[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate (PubChem CID 5353063) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate
PubChem CID5353063
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate
SMILESC#C/C=C/COC(=O)c1ccccc1OC
InChIInChI=1S/C13H12O3/c1-3-4-7-10-16-13(14)11-8-5-6-9-12(11)15-2/h1,4-9H,10H2,2H3/b7-4+
InChIKeyMRQQDBRYOKWHPC-QPJJXVBHSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate
CID 6423906
2-oxoethyl 2-methoxybenzoate
CID 87871956
pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate
CID 531205
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
2-methoxybenzohydrazide
CID 24051
ethane;methyl 2-methoxybenzoate
CID 178037044
prop-2-enyl 2-hydroxy-3-methoxybenzoate
CID 142667265
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
diethoxyphosphorylmethyl 2-methoxybenzoate
CID 57457787

Frequently Asked Questions

What is the IUPAC name of [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate?
The IUPAC name of [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate (CID 5353063) is [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate.
What is the SMILES notation for [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate?
The canonical SMILES for [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate is C#C/C=C/COC(=O)c1ccccc1OC.
What is the InChIKey of [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate?
The InChIKey is MRQQDBRYOKWHPC-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H12O3/c1-3-4-7-10-16-13(14)11-8-5-6-9-12(11)15-2/h1,4-9H,10H2,2H3/b7-4+.
What are the key properties of [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate?
[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate has a molecular weight of 216.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-2-en-4-ynyl] 2-methoxybenzoate is sourced from PubChem (CID 5353063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).