1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate

C10H17O2- — CID 152829862

IUPAC1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate
SMILESCC(C)C12CCC(C)(O1)C([O-])C2
InChIInChI=1S/C10H17O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8H,4-6H2,1-3H3/q-1
InChIKeySVZSJDSOBGWSGM-UHFFFAOYSA-N
MW169.24 g/mol
LogP1.08
Rot. Bonds1

About 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate

1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate (PubChem CID 152829862) has the molecular formula C10H17O2- and a molecular weight of 169.24 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate.

Molecular Properties

Compound Name1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate
PubChem CID152829862
Molecular FormulaC10H17O2-
Molecular Weight169.24 g/mol
Exact Mass169.12
IUPAC Name1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate
SMILESCC(C)C12CCC(C)(O1)C([O-])C2
InChIInChI=1S/C10H17O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8H,4-6H2,1-3H3/q-1
InChIKeySVZSJDSOBGWSGM-UHFFFAOYSA-N
XLogP1.08
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate?
The IUPAC name of 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate (CID 152829862) is 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate.
What is the SMILES notation for 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate?
The canonical SMILES for 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate is CC(C)C12CCC(C)(O1)C([O-])C2.
What is the InChIKey of 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate?
The InChIKey is SVZSJDSOBGWSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8H,4-6H2,1-3H3/q-1.
What are the key properties of 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate?
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate has a molecular weight of 169.24 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate is sourced from PubChem (CID 152829862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).