methyl 6-(6-oxocyclohexen-1-yl)hexanoate

C13H20O3 — CID 23220312

IUPACmethyl 6-(6-oxocyclohexen-1-yl)hexanoate
SMILESCOC(=O)CCCCCC1=CCCCC1=O
InChIInChI=1S/C13H20O3/c1-16-13(15)10-4-2-3-7-11-8-5-6-9-12(11)14/h8H,2-7,9-10H2,1H3
InChIKeyPERBUWOJBIULNS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.79
Rot. Bonds6

About methyl 6-(6-oxocyclohexen-1-yl)hexanoate

methyl 6-(6-oxocyclohexen-1-yl)hexanoate (PubChem CID 23220312) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 6-(6-oxocyclohexen-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(6-oxocyclohexen-1-yl)hexanoate
PubChem CID23220312
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 6-(6-oxocyclohexen-1-yl)hexanoate
SMILESCOC(=O)CCCCCC1=CCCCC1=O
InChIInChI=1S/C13H20O3/c1-16-13(15)10-4-2-3-7-11-8-5-6-9-12(11)14/h8H,2-7,9-10H2,1H3
InChIKeyPERBUWOJBIULNS-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-(6-oxocyclohexen-1-yl)hexanoate?
The IUPAC name of methyl 6-(6-oxocyclohexen-1-yl)hexanoate (CID 23220312) is methyl 6-(6-oxocyclohexen-1-yl)hexanoate.
What is the SMILES notation for methyl 6-(6-oxocyclohexen-1-yl)hexanoate?
The canonical SMILES for methyl 6-(6-oxocyclohexen-1-yl)hexanoate is COC(=O)CCCCCC1=CCCCC1=O.
What is the InChIKey of methyl 6-(6-oxocyclohexen-1-yl)hexanoate?
The InChIKey is PERBUWOJBIULNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-16-13(15)10-4-2-3-7-11-8-5-6-9-12(11)14/h8H,2-7,9-10H2,1H3.
What are the key properties of methyl 6-(6-oxocyclohexen-1-yl)hexanoate?
methyl 6-(6-oxocyclohexen-1-yl)hexanoate has a molecular weight of 224.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(6-oxocyclohexen-1-yl)hexanoate is sourced from PubChem (CID 23220312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).