1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane

C9H16O — CID 54007383

IUPAC1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane
SMILESCC12CCC(CO1)C2(C)C
InChIInChI=1S/C9H16O/c1-8(2)7-4-5-9(8,3)10-6-7/h7H,4-6H2,1-3H3
InChIKeyKPVPILAXXDODOE-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds

About 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane

1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane (PubChem CID 54007383) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane
PubChem CID54007383
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane
SMILESCC12CCC(CO1)C2(C)C
InChIInChI=1S/C9H16O/c1-8(2)7-4-5-9(8,3)10-6-7/h7H,4-6H2,1-3H3
InChIKeyKPVPILAXXDODOE-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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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Related Compounds

Methyl-4-(methylethyl)oxabicyclo[2.2.1]heptane
CID 129719615
3-Oxa-4-(trifluoromethyl)bornane
CID 91700767
1-(Difluoromethyl)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
CID 176865867
2-ethyl-6,6,6a-trimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan
CID 68733861
(1S,4R,7R)-1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 134901742
(1S,4R,7S)-1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 134981434
(1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane
CID 15487078
2-Oxabicyclo[2.2.1]heptane, 1,3,3,7-tetramethyl-, (1R,4S,7R)-(+)-
CID 556904
7,8-Dimethyl-1-oxaspiro[4.4]nonane
CID 21891488
2,2,5-Trimethyl-4-(2,3,3-trimethylcyclopentyl)oxolane
CID 22914089
2,2-Dimethyl-5-(2,2,3-trimethylcyclopentyl)oxane
CID 22914095
2,5-Dimethyl-3-(2,2,3-trimethylcyclopentyl)oxolane
CID 22914098

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane (CID 54007383) is 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane is CC12CCC(CO1)C2(C)C.
What is the InChIKey of 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is KPVPILAXXDODOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2)7-4-5-9(8,3)10-6-7/h7H,4-6H2,1-3H3.
What are the key properties of 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane?
1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 140.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 54007383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).