ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate

C14H18O5 — CID 134333241

IUPACethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate
SMILESC=C(OCC)c1cc(O)c(C(=O)OCC)c(C)c1O
InChIInChI=1S/C14H18O5/c1-5-18-9(4)10-7-11(15)12(8(3)13(10)16)14(17)19-6-2/h7,15-16H,4-6H2,1-3H3
InChIKeyLRGPQGDMELRUIF-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.59
Rot. Bonds5

About ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate

ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate (PubChem CID 134333241) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate
PubChem CID134333241
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate
SMILESC=C(OCC)c1cc(O)c(C(=O)OCC)c(C)c1O
InChIInChI=1S/C14H18O5/c1-5-18-9(4)10-7-11(15)12(8(3)13(10)16)14(17)19-6-2/h7,15-16H,4-6H2,1-3H3
InChIKeyLRGPQGDMELRUIF-UHFFFAOYSA-N
XLogP2.59
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 4,6-dihydroxy-3-methoxy-2-methylbenzoate
CID 10987943
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 2,3,5-trihydroxybenzoate
CID 139843169
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate
CID 25256946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate?
The IUPAC name of ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate (CID 134333241) is ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate.
What is the SMILES notation for ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate?
The canonical SMILES for ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate is C=C(OCC)c1cc(O)c(C(=O)OCC)c(C)c1O.
What is the InChIKey of ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate?
The InChIKey is LRGPQGDMELRUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-18-9(4)10-7-11(15)12(8(3)13(10)16)14(17)19-6-2/h7,15-16H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate?
ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate has a molecular weight of 266.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate is sourced from PubChem (CID 134333241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).