1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one

C11H14O2 — CID 539580

IUPAC1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one
SMILESCC12OC3C4CC1CCC2C3C4=O
InChIInChI=1S/C11H14O2/c1-11-5-2-3-7(11)8-9(12)6(4-5)10(8)13-11/h5-8,10H,2-4H2,1H3
InChIKeyJROLCWGGRQIJFA-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.39
Rot. Bonds

About 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one

1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one (PubChem CID 539580) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one.

Molecular Properties

Compound Name1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one
PubChem CID539580
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one
SMILESCC12OC3C4CC1CCC2C3C4=O
InChIInChI=1S/C11H14O2/c1-11-5-2-3-7(11)8-9(12)6(4-5)10(8)13-11/h5-8,10H,2-4H2,1H3
InChIKeyJROLCWGGRQIJFA-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one?
The IUPAC name of 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one (CID 539580) is 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one.
What is the SMILES notation for 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one?
The canonical SMILES for 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one is CC12OC3C4CC1CCC2C3C4=O.
What is the InChIKey of 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one?
The InChIKey is JROLCWGGRQIJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-11-5-2-3-7(11)8-9(12)6(4-5)10(8)13-11/h5-8,10H,2-4H2,1H3.
What are the key properties of 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one?
1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one has a molecular weight of 178.23 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxatetracyclo[6.3.0.03,6.04,11]undecan-5-one is sourced from PubChem (CID 539580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).