8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid

C24H30O10 — CID 175520890

IUPAC8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)OC(=O)c1ccc(C(=O)OC(=O)CCCCCCC(=O)O)cc1
InChIInChI=1S/C24H30O10/c25-19(26)9-5-1-3-7-11-21(29)33-23(31)17-13-15-18(16-14-17)24(32)34-22(30)12-8-4-2-6-10-20(27)28/h13-16H,1-12H2,(H,25,26)(H,27,28)
InChIKeyXQKCKYHZXQFIMU-UHFFFAOYSA-N
MW478.49 g/mol
LogP3.90
Rot. Bonds16

About 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid

8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid (PubChem CID 175520890) has the molecular formula C24H30O10 and a molecular weight of 478.49 g/mol. Its IUPAC name is 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
PubChem CID175520890
Molecular FormulaC24H30O10
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)OC(=O)c1ccc(C(=O)OC(=O)CCCCCCC(=O)O)cc1
InChIInChI=1S/C24H30O10/c25-19(26)9-5-1-3-7-11-21(29)33-23(31)17-13-15-18(16-14-17)24(32)34-22(30)12-8-4-2-6-10-20(27)28/h13-16H,1-12H2,(H,25,26)(H,27,28)
InChIKeyXQKCKYHZXQFIMU-UHFFFAOYSA-N
XLogP3.90
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

10-(4-hydroxybenzoyl)oxy-10-oxodecanoic acid
CID 88839853
dibenzoyl octanedioate
CID 175475842
6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid
CID 174534732
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
hexanoyl 4-methylbenzoate
CID 154360764

Frequently Asked Questions

What is the IUPAC name of 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid?
The IUPAC name of 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid (CID 175520890) is 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid.
What is the SMILES notation for 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid?
The canonical SMILES for 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)OC(=O)c1ccc(C(=O)OC(=O)CCCCCCC(=O)O)cc1.
What is the InChIKey of 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid?
The InChIKey is XQKCKYHZXQFIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O10/c25-19(26)9-5-1-3-7-11-21(29)33-23(31)17-13-15-18(16-14-17)24(32)34-22(30)12-8-4-2-6-10-20(27)28/h13-16H,1-12H2,(H,25,26)(H,27,28).
What are the key properties of 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid?
8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid has a molecular weight of 478.49 g/mol, XLogP of 3.90, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid is sourced from PubChem (CID 175520890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).