(3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate

C13H16O5 — CID 177069934

IUPAC(3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate
SMILESCCC1(COC(=O)c2ccc(O)c(O)c2)COC1
InChIInChI=1S/C13H16O5/c1-2-13(6-17-7-13)8-18-12(16)9-3-4-10(14)11(15)5-9/h3-5,14-15H,2,6-8H2,1H3
InChIKeyMEESCCNOTCYACT-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.68
Rot. Bonds4

About (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate

(3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate (PubChem CID 177069934) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate
PubChem CID177069934
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate
SMILESCCC1(COC(=O)c2ccc(O)c(O)c2)COC1
InChIInChI=1S/C13H16O5/c1-2-13(6-17-7-13)8-18-12(16)9-3-4-10(14)11(15)5-9/h3-5,14-15H,2,6-8H2,1H3
InChIKeyMEESCCNOTCYACT-UHFFFAOYSA-N
XLogP1.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate
CID 91733742
3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid
CID 174732842
(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
CID 59702730
bis[(3-ethyloxetan-3-yl)methyl] benzene-1,3-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] naphthalene-2,3-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] naphthalene-2,6-dicarboxylate;bis[(3-methyloxetan-3-yl)methyl] benzene-1,3-dicarboxylate;bis[(3-methyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate;(3-ethyloxetan-3-yl)methyl naphthalene-1-carboxylate
CID 161009841
decyl 3,4-dihydroxybenzoate
CID 10063047
[6-[(3-ethyloxetan-3-yl)methoxy]naphthalen-2-yl] 6-[(3-methyloxetan-3-yl)methoxy]naphthalene-2-carboxylate
CID 89177624
[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate
CID 143609429
[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59767520
amino 3,4-dihydroxybenzoate
CID 91429810
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]-phenylmethanone
CID 90438012
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240
[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 163526354

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate (CID 177069934) is (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate is CCC1(COC(=O)c2ccc(O)c(O)c2)COC1.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate?
The InChIKey is MEESCCNOTCYACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-13(6-17-7-13)8-18-12(16)9-3-4-10(14)11(15)5-9/h3-5,14-15H,2,6-8H2,1H3.
What are the key properties of (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate?
(3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate has a molecular weight of 252.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate is sourced from PubChem (CID 177069934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).