naphthalene-1,4,5,8-tetracarboxylic acid;hydrate

C14H10O9 — CID 66776672

IUPACnaphthalene-1,4,5,8-tetracarboxylic acid;hydrate
SMILESO.O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12
InChIInChI=1S/C14H8O8.H2O/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);1H2
InChIKeyJOTVGKXYQGCQDO-UHFFFAOYSA-N
MW322.23 g/mol
LogP0.81
Rot. Bonds4

About naphthalene-1,4,5,8-tetracarboxylic acid;hydrate

naphthalene-1,4,5,8-tetracarboxylic acid;hydrate (PubChem CID 66776672) has the molecular formula C14H10O9 and a molecular weight of 322.23 g/mol. Its IUPAC name is naphthalene-1,4,5,8-tetracarboxylic acid;hydrate.

Molecular Properties

Compound Namenaphthalene-1,4,5,8-tetracarboxylic acid;hydrate
PubChem CID66776672
Molecular FormulaC14H10O9
Molecular Weight322.23 g/mol
Exact Mass322.03
IUPAC Namenaphthalene-1,4,5,8-tetracarboxylic acid;hydrate
SMILESO.O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12
InChIInChI=1S/C14H8O8.H2O/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);1H2
InChIKeyJOTVGKXYQGCQDO-UHFFFAOYSA-N
XLogP0.81
TPSA180.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of naphthalene-1,4,5,8-tetracarboxylic acid;hydrate?
The IUPAC name of naphthalene-1,4,5,8-tetracarboxylic acid;hydrate (CID 66776672) is naphthalene-1,4,5,8-tetracarboxylic acid;hydrate.
What is the SMILES notation for naphthalene-1,4,5,8-tetracarboxylic acid;hydrate?
The canonical SMILES for naphthalene-1,4,5,8-tetracarboxylic acid;hydrate is O.O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.
What is the InChIKey of naphthalene-1,4,5,8-tetracarboxylic acid;hydrate?
The InChIKey is JOTVGKXYQGCQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8.H2O/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);1H2.
What are the key properties of naphthalene-1,4,5,8-tetracarboxylic acid;hydrate?
naphthalene-1,4,5,8-tetracarboxylic acid;hydrate has a molecular weight of 322.23 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,4,5,8-tetracarboxylic acid;hydrate is sourced from PubChem (CID 66776672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).