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

C9H16O — CID 164708119

IUPAC4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CCC(C1)OC2
InChIInChI=1S/C9H16O/c1-7(2)9-4-3-8(5-9)10-6-9/h7-8H,3-6H2,1-2H3
InChIKeyHNRCOFZWCJWDRX-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds1

About 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane

4-propan-2-yl-2-oxabicyclo[2.2.1]heptane (PubChem CID 164708119) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
PubChem CID164708119
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CCC(C1)OC2
InChIInChI=1S/C9H16O/c1-7(2)9-4-3-8(5-9)10-6-9/h7-8H,3-6H2,1-2H3
InChIKeyHNRCOFZWCJWDRX-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 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane (CID 164708119) is 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane is CC(C)C12CCC(C1)OC2.
What is the InChIKey of 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is HNRCOFZWCJWDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7(2)9-4-3-8(5-9)10-6-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
4-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 4-propan-2-yl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 164708119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).