4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid

C17H18O10 — CID 68842970

IUPAC4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
SMILESO=C(O)CCCCC(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H18O10/c18-13(19)3-1-2-4-14(20)26-7-8-27-17(25)10-5-6-11(15(21)22)12(9-10)16(23)24/h5-6,9H,1-4,7-8H2,(H,18,19)(H,21,22)(H,23,24)
InChIKeyFLYHVQFDGJWRBF-UHFFFAOYSA-N
MW382.32 g/mol
LogP1.43
Rot. Bonds11

About 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid

4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid (PubChem CID 68842970) has the molecular formula C17H18O10 and a molecular weight of 382.32 g/mol. Its IUPAC name is 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
PubChem CID68842970
Molecular FormulaC17H18O10
Molecular Weight382.32 g/mol
Exact Mass382.09
IUPAC Name4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
SMILESO=C(O)CCCCC(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H18O10/c18-13(19)3-1-2-4-14(20)26-7-8-27-17(25)10-5-6-11(15(21)22)12(9-10)16(23)24/h5-6,9H,1-4,7-8H2,(H,18,19)(H,21,22)(H,23,24)
InChIKeyFLYHVQFDGJWRBF-UHFFFAOYSA-N
XLogP1.43
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791
4-decoxycarbonylphthalic acid
CID 22757980
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
CID 122576955
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
benzene-1,2,4-tricarboxylic acid;5-oxohexanoic acid
CID 70253866
10-nonoxy-10-oxodecanoic acid;terephthalic acid
CID 174983486
6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057
4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride
CID 91349288
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
2-(morpholine-4-carbonyl)-4-(2-phenoxyethoxycarbonyl)benzoic acid
CID 143783722

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid?
The IUPAC name of 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid (CID 68842970) is 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid.
What is the SMILES notation for 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid?
The canonical SMILES for 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid is O=C(O)CCCCC(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid?
The InChIKey is FLYHVQFDGJWRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O10/c18-13(19)3-1-2-4-14(20)26-7-8-27-17(25)10-5-6-11(15(21)22)12(9-10)16(23)24/h5-6,9H,1-4,7-8H2,(H,18,19)(H,21,22)(H,23,24).
What are the key properties of 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid?
4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid has a molecular weight of 382.32 g/mol, XLogP of 1.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid is sourced from PubChem (CID 68842970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).