7-(3-oxocyclopenten-1-yl)heptanoic acid

C12H18O3 — CID 22444568

IUPAC7-(3-oxocyclopenten-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCC1=CC(=O)CC1
InChIInChI=1S/C12H18O3/c13-11-8-7-10(9-11)5-3-1-2-4-6-12(14)15/h9H,1-8H2,(H,14,15)
InChIKeyHHGDJDRIWIPTGX-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.70
Rot. Bonds7

About 7-(3-oxocyclopenten-1-yl)heptanoic acid

7-(3-oxocyclopenten-1-yl)heptanoic acid (PubChem CID 22444568) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 7-(3-oxocyclopenten-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(3-oxocyclopenten-1-yl)heptanoic acid
PubChem CID22444568
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name7-(3-oxocyclopenten-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCC1=CC(=O)CC1
InChIInChI=1S/C12H18O3/c13-11-8-7-10(9-11)5-3-1-2-4-6-12(14)15/h9H,1-8H2,(H,14,15)
InChIKeyHHGDJDRIWIPTGX-UHFFFAOYSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.70
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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Related Compounds

7-(cyclopenten-1-yl)heptanoic acid
CID 23035884
3-nonadecylcyclohex-2-en-1-one
CID 71332898
11-(3-oxocyclopropen-1-yl)undecanoic acid
CID 10243288
2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid
CID 158212915
triacontanedioic acid
CID 5322010
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of 7-(3-oxocyclopenten-1-yl)heptanoic acid?
The IUPAC name of 7-(3-oxocyclopenten-1-yl)heptanoic acid (CID 22444568) is 7-(3-oxocyclopenten-1-yl)heptanoic acid.
What is the SMILES notation for 7-(3-oxocyclopenten-1-yl)heptanoic acid?
The canonical SMILES for 7-(3-oxocyclopenten-1-yl)heptanoic acid is O=C(O)CCCCCCC1=CC(=O)CC1.
What is the InChIKey of 7-(3-oxocyclopenten-1-yl)heptanoic acid?
The InChIKey is HHGDJDRIWIPTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-11-8-7-10(9-11)5-3-1-2-4-6-12(14)15/h9H,1-8H2,(H,14,15).
What are the key properties of 7-(3-oxocyclopenten-1-yl)heptanoic acid?
7-(3-oxocyclopenten-1-yl)heptanoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-oxocyclopenten-1-yl)heptanoic acid is sourced from PubChem (CID 22444568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).