2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid

C15H24O4 — CID 54141356

IUPAC2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
SMILESCCC(CCCCCC1=CC(OC)CC1=O)C(=O)O
InChIInChI=1S/C15H24O4/c1-3-11(15(17)18)7-5-4-6-8-12-9-13(19-2)10-14(12)16/h9,11,13H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyOBIDSHGYAVPWFW-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.96
Rot. Bonds9

About 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid

2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid (PubChem CID 54141356) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid.

Molecular Properties

Compound Name2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
PubChem CID54141356
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
SMILESCCC(CCCCCC1=CC(OC)CC1=O)C(=O)O
InChIInChI=1S/C15H24O4/c1-3-11(15(17)18)7-5-4-6-8-12-9-13(19-2)10-14(12)16/h9,11,13H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyOBIDSHGYAVPWFW-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 137640128
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CID 15984029
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid?
The IUPAC name of 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid (CID 54141356) is 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid.
What is the SMILES notation for 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid?
The canonical SMILES for 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid is CCC(CCCCCC1=CC(OC)CC1=O)C(=O)O.
What is the InChIKey of 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid?
The InChIKey is OBIDSHGYAVPWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-11(15(17)18)7-5-4-6-8-12-9-13(19-2)10-14(12)16/h9,11,13H,3-8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid?
2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid is sourced from PubChem (CID 54141356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).