2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid

C18H16O9 — CID 21265398

IUPAC2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid
SMILESCCOCCc1cc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c2c1C(=O)O
InChIInChI=1S/C18H16O9/c1-2-27-6-5-8-7-11(17(23)24)13-9(15(19)20)3-4-10(16(21)22)14(13)12(8)18(25)26/h3-4,7H,2,5-6H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyBNGMBMDTJGRFAE-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.21
Rot. Bonds8

About 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid

2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid (PubChem CID 21265398) has the molecular formula C18H16O9 and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid
PubChem CID21265398
Molecular FormulaC18H16O9
Molecular Weight376.32 g/mol
Exact Mass376.08
IUPAC Name2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid
SMILESCCOCCc1cc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c2c1C(=O)O
InChIInChI=1S/C18H16O9/c1-2-27-6-5-8-7-11(17(23)24)13-9(15(19)20)3-4-10(16(21)22)14(13)12(8)18(25)26/h3-4,7H,2,5-6H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyBNGMBMDTJGRFAE-UHFFFAOYSA-N
XLogP2.21
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
CID 54491259
2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid
CID 175483573
6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
CID 172843496
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
CID 86730690
CID 86730690
8-(hydroxymethyl)naphthalene-1,4,5-tricarboxylic acid
CID 130315879
CID 175992554
CID 175992554
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
2,6-diethylnaphthalene-1,8-dicarboxylic acid
CID 70141168
2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
CID 82939762
10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid
CID 175260534

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid?
The IUPAC name of 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid (CID 21265398) is 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid.
What is the SMILES notation for 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid?
The canonical SMILES for 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid is CCOCCc1cc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c2c1C(=O)O.
What is the InChIKey of 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid?
The InChIKey is BNGMBMDTJGRFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O9/c1-2-27-6-5-8-7-11(17(23)24)13-9(15(19)20)3-4-10(16(21)22)14(13)12(8)18(25)26/h3-4,7H,2,5-6H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid?
2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid has a molecular weight of 376.32 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid is sourced from PubChem (CID 21265398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).