4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene

C12H20O — CID 171417596

IUPAC4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene
SMILESCC(C)C1=C(C(C)C)C2CC2CO1
InChIInChI=1S/C12H20O/c1-7(2)11-10-5-9(10)6-13-12(11)8(3)4/h7-10H,5-6H2,1-4H3
InChIKeyUMGBMMLRDLPKKC-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.22
Rot. Bonds2

About 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene

4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene (PubChem CID 171417596) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene
PubChem CID171417596
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene
SMILESCC(C)C1=C(C(C)C)C2CC2CO1
InChIInChI=1S/C12H20O/c1-7(2)11-10-5-9(10)6-13-12(11)8(3)4/h7-10H,5-6H2,1-4H3
InChIKeyUMGBMMLRDLPKKC-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione
CID 102004015
5-methyl-6-propan-2-yl-3,4-dihydro-2H-pyran-3-ol
CID 90923692
chloro-dimethyl-[2,3,4,5-tetra(propan-2-yl)cyclopenta-2,4-dien-1-yl]silane
CID 91246606
methyl (1aS,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 124582850
ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine
CID 162084300
4,5-di(propan-2-yl)-1,3-oxathiole
CID 58520628
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde
CID 144980589
3-(1-propan-2-ylazetidin-3-yl)oxetan-2-one
CID 176637034
(1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene
CID 21174106
(4R)-2-[2,5-dimethyl-3-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 175482687
(5S)-5-ethyl-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-one
CID 143875920
4-methyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 20730304

Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene?
The IUPAC name of 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene (CID 171417596) is 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene is CC(C)C1=C(C(C)C)C2CC2CO1.
What is the InChIKey of 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene?
The InChIKey is UMGBMMLRDLPKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-7(2)11-10-5-9(10)6-13-12(11)8(3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene?
4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene has a molecular weight of 180.29 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 171417596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).