5-(5-carboxypentanoyloxymethyl)heptanoic acid

C14H24O6 — CID 155898863

IUPAC5-(5-carboxypentanoyloxymethyl)heptanoic acid
SMILESCCC(CCCC(=O)O)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H24O6/c1-2-11(6-5-8-13(17)18)10-20-14(19)9-4-3-7-12(15)16/h11H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyGSEREAHHKPORII-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.46
Rot. Bonds12

About 5-(5-carboxypentanoyloxymethyl)heptanoic acid

5-(5-carboxypentanoyloxymethyl)heptanoic acid (PubChem CID 155898863) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-(5-carboxypentanoyloxymethyl)heptanoic acid.

Molecular Properties

Compound Name5-(5-carboxypentanoyloxymethyl)heptanoic acid
PubChem CID155898863
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name5-(5-carboxypentanoyloxymethyl)heptanoic acid
SMILESCCC(CCCC(=O)O)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H24O6/c1-2-11(6-5-8-13(17)18)10-20-14(19)9-4-3-7-12(15)16/h11H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyGSEREAHHKPORII-UHFFFAOYSA-N
XLogP2.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(5-carboxypentanoyloxymethyl)heptanoic acid?
The IUPAC name of 5-(5-carboxypentanoyloxymethyl)heptanoic acid (CID 155898863) is 5-(5-carboxypentanoyloxymethyl)heptanoic acid.
What is the SMILES notation for 5-(5-carboxypentanoyloxymethyl)heptanoic acid?
The canonical SMILES for 5-(5-carboxypentanoyloxymethyl)heptanoic acid is CCC(CCCC(=O)O)COC(=O)CCCCC(=O)O.
What is the InChIKey of 5-(5-carboxypentanoyloxymethyl)heptanoic acid?
The InChIKey is GSEREAHHKPORII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-2-11(6-5-8-13(17)18)10-20-14(19)9-4-3-7-12(15)16/h11H,2-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(5-carboxypentanoyloxymethyl)heptanoic acid?
5-(5-carboxypentanoyloxymethyl)heptanoic acid has a molecular weight of 288.34 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-carboxypentanoyloxymethyl)heptanoic acid is sourced from PubChem (CID 155898863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).