2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid

C14H22O5 — CID 21403805

IUPAC2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid
SMILESCOC(=O)CCCCCCC1C(=O)CCC1C(=O)O
InChIInChI=1S/C14H22O5/c1-19-13(16)7-5-3-2-4-6-10-11(14(17)18)8-9-12(10)15/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyZHORHTMIOPOOAU-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.18
Rot. Bonds8

About 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid

2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid (PubChem CID 21403805) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid
PubChem CID21403805
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid
SMILESCOC(=O)CCCCCCC1C(=O)CCC1C(=O)O
InChIInChI=1S/C14H22O5/c1-19-13(16)7-5-3-2-4-6-10-11(14(17)18)8-9-12(10)15/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyZHORHTMIOPOOAU-UHFFFAOYSA-N
XLogP2.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.18
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-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid (CID 21403805) is 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid is COC(=O)CCCCCCC1C(=O)CCC1C(=O)O.
What is the InChIKey of 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid?
The InChIKey is ZHORHTMIOPOOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-19-13(16)7-5-3-2-4-6-10-11(14(17)18)8-9-12(10)15/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid?
2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid has a molecular weight of 270.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 21403805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).