7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate

C12H17O4- — CID 20541510

IUPAC7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
SMILESO=C([O-])CCCCCCC1=CC(O)CC1=O
InChIInChI=1S/C12H18O4/c13-10-7-9(11(14)8-10)5-3-1-2-4-6-12(15)16/h7,10,13H,1-6,8H2,(H,15,16)/p-1
InChIKeyIXOFUWJRSYPKSX-UHFFFAOYSA-M
MW225.26 g/mol
LogP0.34
Rot. Bonds7

About 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate

7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate (PubChem CID 20541510) has the molecular formula C12H17O4- and a molecular weight of 225.26 g/mol. Its IUPAC name is 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Name7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
PubChem CID20541510
Molecular FormulaC12H17O4-
Molecular Weight225.26 g/mol
Exact Mass225.11
IUPAC Name7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
SMILESO=C([O-])CCCCCCC1=CC(O)CC1=O
InChIInChI=1S/C12H18O4/c13-10-7-9(11(14)8-10)5-3-1-2-4-6-12(15)16/h7,10,13H,1-6,8H2,(H,15,16)/p-1
InChIKeyIXOFUWJRSYPKSX-UHFFFAOYSA-M
XLogP0.34
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 50.34
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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Related Compounds

4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one
CID 12786171
6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid
CID 54505198
methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate
CID 57100467
tridecanedioate
CID 6994474
(4R)-4-hydroxy-2-(silyloxymethyl)cyclopent-2-en-1-one
CID 175830816
(4S)-4-hydroxy-2-prop-2-enylcyclopent-2-en-1-one
CID 13037858
(3-hydroxy-5-oxocyclopenten-1-yl)methyl acetate
CID 142487361
disodium;undecanedioate
CID 15107599
dipotassium;octadecanedioate
CID 141466899
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
calcium heptanedioate
CID 71587031

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate?
The IUPAC name of 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate (CID 20541510) is 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate?
The canonical SMILES for 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate is O=C([O-])CCCCCCC1=CC(O)CC1=O.
What is the InChIKey of 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate?
The InChIKey is IXOFUWJRSYPKSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O4/c13-10-7-9(11(14)8-10)5-3-1-2-4-6-12(15)16/h7,10,13H,1-6,8H2,(H,15,16)/p-1.
What are the key properties of 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate?
7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate has a molecular weight of 225.26 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 20541510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).