bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate

C16H16O8 — CID 54120703

IUPACbis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate
SMILESO=C(OCOCO)c1ccc2cc(C(=O)OCOCO)ccc2c1
InChIInChI=1S/C16H16O8/c17-7-21-9-23-15(19)13-3-1-11-5-14(4-2-12(11)6-13)16(20)24-10-22-8-18/h1-6,17-18H,7-10H2
InChIKeyNNMJIJYNXMWZQK-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.00
Rot. Bonds8

About bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate

bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate (PubChem CID 54120703) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate
PubChem CID54120703
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Namebis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate
SMILESO=C(OCOCO)c1ccc2cc(C(=O)OCOCO)ccc2c1
InChIInChI=1S/C16H16O8/c17-7-21-9-23-15(19)13-3-1-11-5-14(4-2-12(11)6-13)16(20)24-10-22-8-18/h1-6,17-18H,7-10H2
InChIKeyNNMJIJYNXMWZQK-UHFFFAOYSA-N
XLogP1.00
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
naphthalene-2,6-dicarboperoxoic acid
CID 163709162
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
2-O-[2-(6-acetylnaphthalene-2-carbonyl)oxyethyl] 6-O-ethyl naphthalene-2,6-dicarboxylate
CID 67965026
6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate
CID 161312884
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
5,6,7,8-tetrahydronaphthalene-2-carbonyloxymethyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118313504
2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid
CID 59700461

Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate?
The IUPAC name of bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate (CID 54120703) is bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate.
What is the SMILES notation for bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate?
The canonical SMILES for bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate is O=C(OCOCO)c1ccc2cc(C(=O)OCOCO)ccc2c1.
What is the InChIKey of bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate?
The InChIKey is NNMJIJYNXMWZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8/c17-7-21-9-23-15(19)13-3-1-11-5-14(4-2-12(11)6-13)16(20)24-10-22-8-18/h1-6,17-18H,7-10H2.
What are the key properties of bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate?
bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate has a molecular weight of 336.30 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 54120703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).