2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid

C70H80O24 — CID 159999367

IUPAC2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid
SMILESO=C(O)CC(CCCc1ccc(CCCC(CC(=O)O)C(=O)O)c2ccccc12)C(=O)O.O=C(O)CC(Cc1ccc(CC(CC(=O)O)C(=O)O)c2ccccc12)C(=O)O.O=C(O)CCC(CCCc1ccc(CCCC(CCC(=O)O)C(=O)O)c2ccccc12)C(=O)O
InChIInChI=1S/C26H32O8.C24H28O8.C20H20O8/c27-23(28)15-13-19(25(31)32)7-3-5-17-11-12-18(22-10-2-1-9-21(17)22)6-4-8-20(26(33)34)14-16-24(29)30;25-21(26)13-17(23(29)30)7-3-5-15-11-12-16(20-10-2-1-9-19(15)20)6-4-8-18(24(31)32)14-22(27)28;21-17(22)9-13(19(25)26)7-11-5-6-12(16-4-2-1-3-15(11)16)8-14(20(27)28)10-18(23)24/h1-2,9-12,19-20H,3-8,13-16H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34);1-2,9-12,17-18H,3-8,13-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-6,13-14H,7-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyOHYVLOJESUOVET-UHFFFAOYSA-N
MW1305.39 g/mol
LogP10.73
Rot. Bonds40

About 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid

2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid (PubChem CID 159999367) has the molecular formula C70H80O24 and a molecular weight of 1305.39 g/mol. Its IUPAC name is 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid
PubChem CID159999367
Molecular FormulaC70H80O24
Molecular Weight1305.39 g/mol
Exact Mass1304.50
IUPAC Name2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid
SMILESO=C(O)CC(CCCc1ccc(CCCC(CC(=O)O)C(=O)O)c2ccccc12)C(=O)O.O=C(O)CC(Cc1ccc(CC(CC(=O)O)C(=O)O)c2ccccc12)C(=O)O.O=C(O)CCC(CCCc1ccc(CCCC(CCC(=O)O)C(=O)O)c2ccccc12)C(=O)O
InChIInChI=1S/C26H32O8.C24H28O8.C20H20O8/c27-23(28)15-13-19(25(31)32)7-3-5-17-11-12-18(22-10-2-1-9-21(17)22)6-4-8-20(26(33)34)14-16-24(29)30;25-21(26)13-17(23(29)30)7-3-5-15-11-12-16(20-10-2-1-9-19(15)20)6-4-8-18(24(31)32)14-22(27)28;21-17(22)9-13(19(25)26)7-11-5-6-12(16-4-2-1-3-15(11)16)8-14(20(27)28)10-18(23)24/h1-2,9-12,19-20H,3-8,13-16H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34);1-2,9-12,17-18H,3-8,13-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-6,13-14H,7-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyOHYVLOJESUOVET-UHFFFAOYSA-N
XLogP10.73
TPSA447.60 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.39
LogP ≤ 510.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid with MolForge

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Related Compounds

2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
CID 118899420
2-[2-(9H-carbazol-1-yl)ethyl]pentanedioic acid
CID 67896134
butane-1,2,4-tricarboxylic acid;2-[(1-carboxy-2-hydroxyethyl)amino]butanedioic acid;2-[[carboxy(phenyl)methyl]amino]butanedioic acid;pentane-1,3,5-tricarboxylic acid
CID 54305933
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid
CID 139457437
3-(4-chloronaphthalen-1-yl)propanoic acid
CID 82264749
2-benzylbutanedioic acid;ethanol
CID 174894815
4-(4-ethoxynaphthalen-1-yl)butanoic acid
CID 82263167

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid?
The IUPAC name of 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid (CID 159999367) is 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid.
What is the SMILES notation for 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid?
The canonical SMILES for 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid is O=C(O)CC(CCCc1ccc(CCCC(CC(=O)O)C(=O)O)c2ccccc12)C(=O)O.O=C(O)CC(Cc1ccc(CC(CC(=O)O)C(=O)O)c2ccccc12)C(=O)O.O=C(O)CCC(CCCc1ccc(CCCC(CCC(=O)O)C(=O)O)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid?
The InChIKey is OHYVLOJESUOVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8.C24H28O8.C20H20O8/c27-23(28)15-13-19(25(31)32)7-3-5-17-11-12-18(22-10-2-1-9-21(17)22)6-4-8-20(26(33)34)14-16-24(29)30;25-21(26)13-17(23(29)30)7-3-5-15-11-12-16(20-10-2-1-9-19(15)20)6-4-8-18(24(31)32)14-22(27)28;21-17(22)9-13(19(25)26)7-11-5-6-12(16-4-2-1-3-15(11)16)8-14(20(27)28)10-18(23)24/h1-2,9-12,19-20H,3-8,13-16H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34);1-2,9-12,17-18H,3-8,13-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-6,13-14H,7-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid?
2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid has a molecular weight of 1305.39 g/mol, XLogP of 10.73, 40 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4,6-dicarboxyhexyl)naphthalen-1-yl]propyl]pentanedioic acid;2-[3-[4-(4,5-dicarboxypentyl)naphthalen-1-yl]propyl]butanedioic acid;2-[[4-(2,3-dicarboxypropyl)naphthalen-1-yl]methyl]butanedioic acid is sourced from PubChem (CID 159999367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).