(1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene

C10H16O — CID 98086448

IUPAC(1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene
SMILESCC(C)[C@@H]1C=C[C@]2(C)O[C@H]2C1
InChIInChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h4-5,7-9H,6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyYYOYQZIEGSUHQG-UTLUCORTSA-N
MW152.24 g/mol
LogP2.38
Rot. Bonds1

About (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene

(1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene (PubChem CID 98086448) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene
PubChem CID98086448
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene
SMILESCC(C)[C@@H]1C=C[C@]2(C)O[C@H]2C1
InChIInChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h4-5,7-9H,6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyYYOYQZIEGSUHQG-UTLUCORTSA-N
XLogP2.38
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene?
The IUPAC name of (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene (CID 98086448) is (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene is CC(C)[C@@H]1C=C[C@]2(C)O[C@H]2C1.
What is the InChIKey of (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene?
The InChIKey is YYOYQZIEGSUHQG-UTLUCORTSA-N. The full InChI is InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h4-5,7-9H,6H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene?
(1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene has a molecular weight of 152.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 98086448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).