2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid

C18H28O5 — CID 70634900

IUPAC2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid
SMILESCC(CCCCCC1=CC(OC2CCCCO2)CC1=O)C(=O)O
InChIInChI=1S/C18H28O5/c1-13(18(20)21)7-3-2-4-8-14-11-15(12-16(14)19)23-17-9-5-6-10-22-17/h11,13,15,17H,2-10,12H2,1H3,(H,20,21)
InChIKeyWYQFLUANWSKBIJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.47
Rot. Bonds9

About 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid

2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid (PubChem CID 70634900) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid
PubChem CID70634900
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid
SMILESCC(CCCCCC1=CC(OC2CCCCO2)CC1=O)C(=O)O
InChIInChI=1S/C18H28O5/c1-13(18(20)21)7-3-2-4-8-14-11-15(12-16(14)19)23-17-9-5-6-10-22-17/h11,13,15,17H,2-10,12H2,1H3,(H,20,21)
InChIKeyWYQFLUANWSKBIJ-UHFFFAOYSA-N
XLogP3.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.47
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 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid?
The IUPAC name of 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid (CID 70634900) is 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid is CC(CCCCCC1=CC(OC2CCCCO2)CC1=O)C(=O)O.
What is the InChIKey of 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid?
The InChIKey is WYQFLUANWSKBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-13(18(20)21)7-3-2-4-8-14-11-15(12-16(14)19)23-17-9-5-6-10-22-17/h11,13,15,17H,2-10,12H2,1H3,(H,20,21).
What are the key properties of 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid?
2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid has a molecular weight of 324.42 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 70634900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).