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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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).