methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate

C13H20O3 — CID 85312443

IUPACmethyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate
SMILESCOC(=O)C12CCCCCC1CC(=O)CC2
InChIInChI=1S/C13H20O3/c1-16-12(15)13-7-4-2-3-5-10(13)9-11(14)6-8-13/h10H,2-9H2,1H3
InChIKeyUQKNPEUNVZXMSI-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds1

About methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate

methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate (PubChem CID 85312443) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate
PubChem CID85312443
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate
SMILESCOC(=O)C12CCCCCC1CC(=O)CC2
InChIInChI=1S/C13H20O3/c1-16-12(15)13-7-4-2-3-5-10(13)9-11(14)6-8-13/h10H,2-9H2,1H3
InChIKeyUQKNPEUNVZXMSI-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate?
The IUPAC name of methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate (CID 85312443) is methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate.
What is the SMILES notation for methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate?
The canonical SMILES for methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate is COC(=O)C12CCCCCC1CC(=O)CC2.
What is the InChIKey of methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate?
The InChIKey is UQKNPEUNVZXMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-16-12(15)13-7-4-2-3-5-10(13)9-11(14)6-8-13/h10H,2-9H2,1H3.
What are the key properties of methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate?
methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate is sourced from PubChem (CID 85312443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).