4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid

C23H28O13 — CID 154945299

IUPAC4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H16O6.C6H12O7/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-9H,1,10-11H2,(H,18,19)(H,20,21);2-5,7-11H,1H2,(H,12,13)
InChIKeyHOXZLYAIZGQZSJ-UHFFFAOYSA-N
MW512.46 g/mol
LogP-0.56
Rot. Bonds13

About 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid

4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 154945299) has the molecular formula C23H28O13 and a molecular weight of 512.46 g/mol. Its IUPAC name is 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID154945299
Molecular FormulaC23H28O13
Molecular Weight512.46 g/mol
Exact Mass512.15
IUPAC Name4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H16O6.C6H12O7/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-9H,1,10-11H2,(H,18,19)(H,20,21);2-5,7-11H,1H2,(H,12,13)
InChIKeyHOXZLYAIZGQZSJ-UHFFFAOYSA-N
XLogP-0.56
TPSA231.51 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 5-0.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
ethene;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174980104
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
4-(4-methylpentoxy)benzoic acid
CID 22645282

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid (CID 154945299) is 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid is O=C(O)C(O)C(O)C(O)C(O)CO.O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is HOXZLYAIZGQZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6.C6H12O7/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-9H,1,10-11H2,(H,18,19)(H,20,21);2-5,7-11H,1H2,(H,12,13).
What are the key properties of 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 512.46 g/mol, XLogP of -0.56, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 154945299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).