1-propan-2-yl-3-oxabicyclo[3.1.1]heptane

C9H16O — CID 177123035

IUPAC1-propan-2-yl-3-oxabicyclo[3.1.1]heptane
SMILESCC(C)C12COCC(C1)C2
InChIInChI=1S/C9H16O/c1-7(2)9-3-8(4-9)5-10-6-9/h7-8H,3-6H2,1-2H3
InChIKeyBVCPQSRTSGRXGN-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.07
Rot. Bonds1

About 1-propan-2-yl-3-oxabicyclo[3.1.1]heptane

1-propan-2-yl-3-oxabicyclo[3.1.1]heptane (PubChem CID 177123035) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-propan-2-yl-3-oxabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1-propan-2-yl-3-oxabicyclo[3.1.1]heptane
PubChem CID177123035
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name1-propan-2-yl-3-oxabicyclo[3.1.1]heptane
SMILESCC(C)C12COCC(C1)C2
InChIInChI=1S/C9H16O/c1-7(2)9-3-8(4-9)5-10-6-9/h7-8H,3-6H2,1-2H3
InChIKeyBVCPQSRTSGRXGN-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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5-tert-butyl-3,6-dioxabicyclo[3.2.1]octane
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4-propan-2-yl-2-oxabicyclo[2.2.2]octane
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1-bromo-3,5-di(propan-2-yl)adamantane
CID 22763947
(5S,7R)-1-tert-butyl-3-propan-2-yladamantane
CID 11806605
1-chloro-3-propan-2-yladamantane;ethane
CID 163421453
1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane
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1,3,5,7-tetra(propan-2-yl)adamantane
CID 11381171
ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)
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1-[(1R)-1-chloroethyl]adamantane
CID 94672919

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-oxabicyclo[3.1.1]heptane?
The IUPAC name of 1-propan-2-yl-3-oxabicyclo[3.1.1]heptane (CID 177123035) is 1-propan-2-yl-3-oxabicyclo[3.1.1]heptane.
What is the SMILES notation for 1-propan-2-yl-3-oxabicyclo[3.1.1]heptane?
The canonical SMILES for 1-propan-2-yl-3-oxabicyclo[3.1.1]heptane is CC(C)C12COCC(C1)C2.
What is the InChIKey of 1-propan-2-yl-3-oxabicyclo[3.1.1]heptane?
The InChIKey is BVCPQSRTSGRXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7(2)9-3-8(4-9)5-10-6-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-oxabicyclo[3.1.1]heptane?
1-propan-2-yl-3-oxabicyclo[3.1.1]heptane has a molecular weight of 140.23 g/mol, XLogP of 2.07, 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-3-oxabicyclo[3.1.1]heptane is sourced from PubChem (CID 177123035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).