1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate

C14H16O6 — CID 150298337

IUPAC1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1cc(O)cc(C(=O)OC(C)OCC)c1
InChIInChI=1S/C14H16O6/c1-4-13(16)20-12-7-10(6-11(15)8-12)14(17)19-9(3)18-5-2/h4,6-9,15H,1,5H2,2-3H3
InChIKeyGJBIIGBPWWQTQT-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.02
Rot. Bonds6

About 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate

1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate (PubChem CID 150298337) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Name1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate
PubChem CID150298337
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1cc(O)cc(C(=O)OC(C)OCC)c1
InChIInChI=1S/C14H16O6/c1-4-13(16)20-12-7-10(6-11(15)8-12)14(17)19-9(3)18-5-2/h4,6-9,15H,1,5H2,2-3H3
InChIKeyGJBIIGBPWWQTQT-UHFFFAOYSA-N
XLogP2.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate?
The IUPAC name of 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate (CID 150298337) is 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate.
What is the SMILES notation for 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate?
The canonical SMILES for 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate is C=CC(=O)Oc1cc(O)cc(C(=O)OC(C)OCC)c1.
What is the InChIKey of 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate?
The InChIKey is GJBIIGBPWWQTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-4-13(16)20-12-7-10(6-11(15)8-12)14(17)19-9(3)18-5-2/h4,6-9,15H,1,5H2,2-3H3.
What are the key properties of 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate?
1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate has a molecular weight of 280.28 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate is sourced from PubChem (CID 150298337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).