(1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene

C12H20O — CID 162397904

IUPAC(1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene
SMILESCCCC[C@@]12C=COC[C@@H]1C2(C)C
InChIInChI=1S/C12H20O/c1-4-5-6-12-7-8-13-9-10(12)11(12,2)3/h7-8,10H,4-6,9H2,1-3H3/t10-,12-/m1/s1
InChIKeySFRBAOBLOUJOAM-ZYHUDNBSSA-N
MW180.29 g/mol
LogP3.36
Rot. Bonds3

About (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene

(1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene (PubChem CID 162397904) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name(1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene
PubChem CID162397904
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene
SMILESCCCC[C@@]12C=COC[C@@H]1C2(C)C
InChIInChI=1S/C12H20O/c1-4-5-6-12-7-8-13-9-10(12)11(12,2)3/h7-8,10H,4-6,9H2,1-3H3/t10-,12-/m1/s1
InChIKeySFRBAOBLOUJOAM-ZYHUDNBSSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene?
The IUPAC name of (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene (CID 162397904) is (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene is CCCC[C@@]12C=COC[C@@H]1C2(C)C.
What is the InChIKey of (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene?
The InChIKey is SFRBAOBLOUJOAM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20O/c1-4-5-6-12-7-8-13-9-10(12)11(12,2)3/h7-8,10H,4-6,9H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene?
(1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene has a molecular weight of 180.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-butyl-7,7-dimethyl-3-oxabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 162397904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).