methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate

C11H16O3 — CID 13446756

IUPACmethyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2C1=O
InChIInChI=1S/C11H16O3/c1-14-11(13)9-6-7-4-2-3-5-8(7)10(9)12/h7-9H,2-6H2,1H3
InChIKeyHXVISFDCERZJBJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.55
Rot. Bonds1

About methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate

methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate (PubChem CID 13446756) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
PubChem CID13446756
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2C1=O
InChIInChI=1S/C11H16O3/c1-14-11(13)9-6-7-4-2-3-5-8(7)10(9)12/h7-9H,2-6H2,1H3
InChIKeyHXVISFDCERZJBJ-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate?
The IUPAC name of methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate (CID 13446756) is methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate is COC(=O)C1CC2CCCCC2C1=O.
What is the InChIKey of methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate?
The InChIKey is HXVISFDCERZJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-11(13)9-6-7-4-2-3-5-8(7)10(9)12/h7-9H,2-6H2,1H3.
What are the key properties of methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate?
methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate is sourced from PubChem (CID 13446756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).