6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid

C18H22O9 — CID 174534732

IUPAC6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC(=O)c1ccc(C(=O)OC(O)CCCO)cc1
InChIInChI=1S/C18H22O9/c19-11-3-6-16(23)27-18(25)13-9-7-12(8-10-13)17(24)26-15(22)5-2-1-4-14(20)21/h7-10,16,19,23H,1-6,11H2,(H,20,21)
InChIKeyMTAMCQCNQKPLOW-UHFFFAOYSA-N
MW382.37 g/mol
LogP1.26
Rot. Bonds11

About 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid

6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid (PubChem CID 174534732) has the molecular formula C18H22O9 and a molecular weight of 382.37 g/mol. Its IUPAC name is 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid
PubChem CID174534732
Molecular FormulaC18H22O9
Molecular Weight382.37 g/mol
Exact Mass382.13
IUPAC Name6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC(=O)c1ccc(C(=O)OC(O)CCCO)cc1
InChIInChI=1S/C18H22O9/c19-11-3-6-16(23)27-18(25)13-9-7-12(8-10-13)17(24)26-15(22)5-2-1-4-14(20)21/h7-10,16,19,23H,1-6,11H2,(H,20,21)
InChIKeyMTAMCQCNQKPLOW-UHFFFAOYSA-N
XLogP1.26
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.26
H-Bond Donors ≤ 53
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
CID 175520890
10-(4-hydroxybenzoyl)oxy-10-oxodecanoic acid
CID 88839853
bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid
CID 175347428
dibenzoyl octanedioate
CID 175475842
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
CID 175232366
1-O-[6-[(Z)-4-(4-hydroxybutoxy)-4-oxobut-2-enoyl]oxy-6-oxohexanoyl] 4-O-(2-hydroxypropanoyl) benzene-1,4-dicarboxylate
CID 174877234
1-hydroxydecyl benzoate
CID 54112556
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
octanoyl benzoate
CID 15556056

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid?
The IUPAC name of 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid (CID 174534732) is 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid?
The canonical SMILES for 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid is O=C(O)CCCCC(=O)OC(=O)c1ccc(C(=O)OC(O)CCCO)cc1.
What is the InChIKey of 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid?
The InChIKey is MTAMCQCNQKPLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O9/c19-11-3-6-16(23)27-18(25)13-9-7-12(8-10-13)17(24)26-15(22)5-2-1-4-14(20)21/h7-10,16,19,23H,1-6,11H2,(H,20,21).
What are the key properties of 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid?
6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid has a molecular weight of 382.37 g/mol, XLogP of 1.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid is sourced from PubChem (CID 174534732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).