3,4-dibutylnaphthalene-1,2-dicarboxylic acid

C20H24O4 — CID 19809825

IUPAC3,4-dibutylnaphthalene-1,2-dicarboxylic acid
SMILESCCCCc1c(C(=O)O)c(C(=O)O)c2ccccc2c1CCCC
InChIInChI=1S/C20H24O4/c1-3-5-9-13-14-11-7-8-12-16(14)18(20(23)24)17(19(21)22)15(13)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIPZSIWKYGWMRMA-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.92
Rot. Bonds8

About 3,4-dibutylnaphthalene-1,2-dicarboxylic acid

3,4-dibutylnaphthalene-1,2-dicarboxylic acid (PubChem CID 19809825) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3,4-dibutylnaphthalene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dibutylnaphthalene-1,2-dicarboxylic acid
PubChem CID19809825
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name3,4-dibutylnaphthalene-1,2-dicarboxylic acid
SMILESCCCCc1c(C(=O)O)c(C(=O)O)c2ccccc2c1CCCC
InChIInChI=1S/C20H24O4/c1-3-5-9-13-14-11-7-8-12-16(14)18(20(23)24)17(19(21)22)15(13)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIPZSIWKYGWMRMA-UHFFFAOYSA-N
XLogP4.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
CID 87694909
3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
CID 87694638
1,4-diethylnaphthalene-2,3-dicarboxylic acid
CID 19961477
9,10-dibutylanthracene
CID 605822
calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride
CID 174547985
azane;2,3-dihexylnaphthalene-1-carboxylic acid
CID 70170579
2-pentylnaphthalene-1-carboxylic acid
CID 67806914
9-butyl-10-methylanthracene
CID 22754688
(2-butyl-3,4,5,6-tetraethylphenyl)-phenylmethanone
CID 15370927
9-butylacridine
CID 606127
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
2-butyl-1-methylindole-3-carboxylic acid
CID 18505279

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutylnaphthalene-1,2-dicarboxylic acid?
The IUPAC name of 3,4-dibutylnaphthalene-1,2-dicarboxylic acid (CID 19809825) is 3,4-dibutylnaphthalene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-dibutylnaphthalene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-dibutylnaphthalene-1,2-dicarboxylic acid is CCCCc1c(C(=O)O)c(C(=O)O)c2ccccc2c1CCCC.
What is the InChIKey of 3,4-dibutylnaphthalene-1,2-dicarboxylic acid?
The InChIKey is IPZSIWKYGWMRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-3-5-9-13-14-11-7-8-12-16(14)18(20(23)24)17(19(21)22)15(13)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3,4-dibutylnaphthalene-1,2-dicarboxylic acid?
3,4-dibutylnaphthalene-1,2-dicarboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutylnaphthalene-1,2-dicarboxylic acid is sourced from PubChem (CID 19809825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).