4-ethynylnaphthalene-1,6-dicarboxylic acid

C14H8O4 — CID 22140379

IUPAC4-ethynylnaphthalene-1,6-dicarboxylic acid
SMILESC#Cc1ccc(C(=O)O)c2ccc(C(=O)O)cc12
InChIInChI=1S/C14H8O4/c1-2-8-3-6-11(14(17)18)10-5-4-9(13(15)16)7-12(8)10/h1,3-7H,(H,15,16)(H,17,18)
InChIKeyVNDJQNGKJQVZGG-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.22
Rot. Bonds2

About 4-ethynylnaphthalene-1,6-dicarboxylic acid

4-ethynylnaphthalene-1,6-dicarboxylic acid (PubChem CID 22140379) has the molecular formula C14H8O4 and a molecular weight of 240.21 g/mol. Its IUPAC name is 4-ethynylnaphthalene-1,6-dicarboxylic acid.

Molecular Properties

Compound Name4-ethynylnaphthalene-1,6-dicarboxylic acid
PubChem CID22140379
Molecular FormulaC14H8O4
Molecular Weight240.21 g/mol
Exact Mass240.04
IUPAC Name4-ethynylnaphthalene-1,6-dicarboxylic acid
SMILESC#Cc1ccc(C(=O)O)c2ccc(C(=O)O)cc12
InChIInChI=1S/C14H8O4/c1-2-8-3-6-11(14(17)18)10-5-4-9(13(15)16)7-12(8)10/h1,3-7H,(H,15,16)(H,17,18)
InChIKeyVNDJQNGKJQVZGG-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-ethynylbenzoic acid
CID 55265470
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
5-amino-2-ethynylbenzoic acid
CID 55265577
7-ethynylnaphthalene-1,6-dicarboxylic acid
CID 22140191
3-ethynyl-2-propan-2-yloxybenzoic acid
CID 87613067
4-ethoxy-3-ethynylbenzoic acid
CID 138986371
3,5,6-tricyanonaphthalene-1-carboxylic acid
CID 139969730
1-formylnaphthalene-2,7-dicarboxylic acid
CID 54516267
tris(2-aminoterephthalic acid);iron
CID 146020005
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
2-bromoterephthalic acid;dihydrochloride
CID 175123722

Frequently Asked Questions

What is the IUPAC name of 4-ethynylnaphthalene-1,6-dicarboxylic acid?
The IUPAC name of 4-ethynylnaphthalene-1,6-dicarboxylic acid (CID 22140379) is 4-ethynylnaphthalene-1,6-dicarboxylic acid.
What is the SMILES notation for 4-ethynylnaphthalene-1,6-dicarboxylic acid?
The canonical SMILES for 4-ethynylnaphthalene-1,6-dicarboxylic acid is C#Cc1ccc(C(=O)O)c2ccc(C(=O)O)cc12.
What is the InChIKey of 4-ethynylnaphthalene-1,6-dicarboxylic acid?
The InChIKey is VNDJQNGKJQVZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4/c1-2-8-3-6-11(14(17)18)10-5-4-9(13(15)16)7-12(8)10/h1,3-7H,(H,15,16)(H,17,18).
What are the key properties of 4-ethynylnaphthalene-1,6-dicarboxylic acid?
4-ethynylnaphthalene-1,6-dicarboxylic acid has a molecular weight of 240.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylnaphthalene-1,6-dicarboxylic acid is sourced from PubChem (CID 22140379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).