6-(3-oxocyclopropen-1-yl)hexanoic acid

C9H12O3 — CID 11819412

IUPAC6-(3-oxocyclopropen-1-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cc1=O
InChIInChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)
InChIKeyPILZQFAVBOKECT-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.11
Rot. Bonds6

About 6-(3-oxocyclopropen-1-yl)hexanoic acid

6-(3-oxocyclopropen-1-yl)hexanoic acid (PubChem CID 11819412) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-(3-oxocyclopropen-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-oxocyclopropen-1-yl)hexanoic acid
PubChem CID11819412
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-(3-oxocyclopropen-1-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cc1=O
InChIInChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)
InChIKeyPILZQFAVBOKECT-UHFFFAOYSA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(3-oxocyclopropen-1-yl)hexanoic acid?
The IUPAC name of 6-(3-oxocyclopropen-1-yl)hexanoic acid (CID 11819412) is 6-(3-oxocyclopropen-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3-oxocyclopropen-1-yl)hexanoic acid?
The canonical SMILES for 6-(3-oxocyclopropen-1-yl)hexanoic acid is O=C(O)CCCCCc1cc1=O.
What is the InChIKey of 6-(3-oxocyclopropen-1-yl)hexanoic acid?
The InChIKey is PILZQFAVBOKECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12).
What are the key properties of 6-(3-oxocyclopropen-1-yl)hexanoic acid?
6-(3-oxocyclopropen-1-yl)hexanoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxocyclopropen-1-yl)hexanoic acid is sourced from PubChem (CID 11819412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).