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

C13H20O4 — CID 3912664

IUPACmethyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CC(O)CC1=O
InChIInChI=1S/C13H20O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h8,11,14H,2-7,9H2,1H3
InChIKeyPQKUWAVOSCVDCT-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.76
Rot. Bonds7

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

methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate (PubChem CID 3912664) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
PubChem CID3912664
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CC(O)CC1=O
InChIInChI=1S/C13H20O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h8,11,14H,2-7,9H2,1H3
InChIKeyPQKUWAVOSCVDCT-UHFFFAOYSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.76
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 methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate?
The IUPAC name of methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate (CID 3912664) is methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate?
The canonical SMILES for methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate is COC(=O)CCCCCCC1=CC(O)CC1=O.
What is the InChIKey of methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate?
The InChIKey is PQKUWAVOSCVDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h8,11,14H,2-7,9H2,1H3.
What are the key properties of methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate?
methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate has a molecular weight of 240.30 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 3912664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).