2,6-dipropylnaphthalene-1,3-dicarboxylic acid

C18H20O4 — CID 54251362

IUPAC2,6-dipropylnaphthalene-1,3-dicarboxylic acid
SMILESCCCc1ccc2c(C(=O)O)c(CCC)c(C(=O)O)cc2c1
InChIInChI=1S/C18H20O4/c1-3-5-11-7-8-13-12(9-11)10-15(17(19)20)14(6-4-2)16(13)18(21)22/h7-10H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyQWZFECYNZHBSLN-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.14
Rot. Bonds6

About 2,6-dipropylnaphthalene-1,3-dicarboxylic acid

2,6-dipropylnaphthalene-1,3-dicarboxylic acid (PubChem CID 54251362) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2,6-dipropylnaphthalene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dipropylnaphthalene-1,3-dicarboxylic acid
PubChem CID54251362
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2,6-dipropylnaphthalene-1,3-dicarboxylic acid
SMILESCCCc1ccc2c(C(=O)O)c(CCC)c(C(=O)O)cc2c1
InChIInChI=1S/C18H20O4/c1-3-5-11-7-8-13-12(9-11)10-15(17(19)20)14(6-4-2)16(13)18(21)22/h7-10H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyQWZFECYNZHBSLN-UHFFFAOYSA-N
XLogP4.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 19770632
2,6-dipropylnaphthalene-1,8-dicarboxylic acid
CID 69224106
2,5-dipropylbenzoic acid
CID 139904729
3-propylphthalic acid;4-propylphthalic acid
CID 159854909
3,6-dipropylnaphthalene-1-sulfonic acid
CID 101322452
2,6-diethylnaphthalene-1,8-dicarboxylic acid
CID 70141168
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
CID 160669639
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
ethane;4-propylbenzoic acid
CID 91047964
4-butyl-2-hydroxybenzoic acid
CID 14895249
6-(3-hydroxybutyl)naphthalene-1-carboxylic acid
CID 67125228

Frequently Asked Questions

What is the IUPAC name of 2,6-dipropylnaphthalene-1,3-dicarboxylic acid?
The IUPAC name of 2,6-dipropylnaphthalene-1,3-dicarboxylic acid (CID 54251362) is 2,6-dipropylnaphthalene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,6-dipropylnaphthalene-1,3-dicarboxylic acid?
The canonical SMILES for 2,6-dipropylnaphthalene-1,3-dicarboxylic acid is CCCc1ccc2c(C(=O)O)c(CCC)c(C(=O)O)cc2c1.
What is the InChIKey of 2,6-dipropylnaphthalene-1,3-dicarboxylic acid?
The InChIKey is QWZFECYNZHBSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-5-11-7-8-13-12(9-11)10-15(17(19)20)14(6-4-2)16(13)18(21)22/h7-10H,3-6H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2,6-dipropylnaphthalene-1,3-dicarboxylic acid?
2,6-dipropylnaphthalene-1,3-dicarboxylic acid has a molecular weight of 300.35 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipropylnaphthalene-1,3-dicarboxylic acid is sourced from PubChem (CID 54251362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).