7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid

C19H32O5 — CID 21420621

IUPAC7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(=O)OCC1CCC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C19H32O5/c1-2-3-6-11-19(23)24-14-15-12-13-17(20)16(15)9-7-4-5-8-10-18(21)22/h15-16H,2-14H2,1H3,(H,21,22)
InChIKeyCHRPVGODUIKOPA-UHFFFAOYSA-N
MW340.46 g/mol
LogP4.13
Rot. Bonds13

About 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid

7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 21420621) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID21420621
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(=O)OCC1CCC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C19H32O5/c1-2-3-6-11-19(23)24-14-15-12-13-17(20)16(15)9-7-4-5-8-10-18(21)22/h15-16H,2-14H2,1H3,(H,21,22)
InChIKeyCHRPVGODUIKOPA-UHFFFAOYSA-N
XLogP4.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
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 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid (CID 21420621) is 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid is CCCCCC(=O)OCC1CCC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is CHRPVGODUIKOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-2-3-6-11-19(23)24-14-15-12-13-17(20)16(15)9-7-4-5-8-10-18(21)22/h15-16H,2-14H2,1H3,(H,21,22).
What are the key properties of 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid?
7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 340.46 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hexanoyloxymethyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 21420621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).