1-propan-2-yl-2-oxabicyclo[2.2.1]heptane

C9H16O — CID 158091563

IUPAC1-propan-2-yl-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CCC(CO1)C2
InChIInChI=1S/C9H16O/c1-7(2)9-4-3-8(5-9)6-10-9/h7-8H,3-6H2,1-2H3
InChIKeyKPNIJCYTXNLALW-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds1

About 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane

1-propan-2-yl-2-oxabicyclo[2.2.1]heptane (PubChem CID 158091563) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-propan-2-yl-2-oxabicyclo[2.2.1]heptane
PubChem CID158091563
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name1-propan-2-yl-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CCC(CO1)C2
InChIInChI=1S/C9H16O/c1-7(2)9-4-3-8(5-9)6-10-9/h7-8H,3-6H2,1-2H3
InChIKeyKPNIJCYTXNLALW-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane (CID 158091563) is 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane is CC(C)C12CCC(CO1)C2.
What is the InChIKey of 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is KPNIJCYTXNLALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7(2)9-4-3-8(5-9)6-10-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
1-propan-2-yl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 140.23 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 158091563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).