2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate

C16H14O6 — CID 129174183

IUPAC2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate
SMILESC=C(C)C(=O)OCOC(=O)c1cccc2cc(O)c(O)cc12
InChIInChI=1S/C16H14O6/c1-9(2)15(19)21-8-22-16(20)11-5-3-4-10-6-13(17)14(18)7-12(10)11/h3-7,17-18H,1,8H2,2H3
InChIKeyTWSHVIUAXQELKP-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.48
Rot. Bonds4

About 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate

2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate (PubChem CID 129174183) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate
PubChem CID129174183
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate
SMILESC=C(C)C(=O)OCOC(=O)c1cccc2cc(O)c(O)cc12
InChIInChI=1S/C16H14O6/c1-9(2)15(19)21-8-22-16(20)11-5-3-4-10-6-13(17)14(18)7-12(10)11/h3-7,17-18H,1,8H2,2H3
InChIKeyTWSHVIUAXQELKP-UHFFFAOYSA-N
XLogP2.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoyloxymethyl 5-hydroxynaphthalene-1-carboxylate
CID 129174161
(6-hydroxynaphthalen-1-yl)methyl 2-methylprop-2-enoate
CID 126550127
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823
5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine
CID 174584465
(2-anthracen-9-yloxy-2-oxoethyl) 2-methylprop-2-enoate
CID 177106308
2-methylprop-2-enoyloxymethyl thiophene-2-carboxylate
CID 20673042
tetracen-5-ylmethyl 2-methylprop-2-enoate
CID 59584223
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate
CID 158316032
[dimethoxy(naphthalen-1-yl)silyl]oxymethyl 2-methylprop-2-enoate
CID 163406049
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate
CID 139753274

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate?
The IUPAC name of 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate (CID 129174183) is 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate.
What is the SMILES notation for 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate?
The canonical SMILES for 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate is C=C(C)C(=O)OCOC(=O)c1cccc2cc(O)c(O)cc12.
What is the InChIKey of 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate?
The InChIKey is TWSHVIUAXQELKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-9(2)15(19)21-8-22-16(20)11-5-3-4-10-6-13(17)14(18)7-12(10)11/h3-7,17-18H,1,8H2,2H3.
What are the key properties of 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate?
2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate is sourced from PubChem (CID 129174183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).