(1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene

C15H24O2 — CID 172571452

IUPAC(1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)=CCO[C@@H]1C[C@@]2(C(C)C)C=C[C@]1(C)O2
InChIInChI=1S/C15H24O2/c1-11(2)6-9-16-13-10-15(12(3)4)8-7-14(13,5)17-15/h6-8,12-13H,9-10H2,1-5H3/t13-,14+,15-/m1/s1
InChIKeyAMUYSZXWBQIZFZ-QLFBSQMISA-N
MW236.35 g/mol
LogP3.48
Rot. Bonds4

About (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene

(1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 172571452) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID172571452
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)=CCO[C@@H]1C[C@@]2(C(C)C)C=C[C@]1(C)O2
InChIInChI=1S/C15H24O2/c1-11(2)6-9-16-13-10-15(12(3)4)8-7-14(13,5)17-15/h6-8,12-13H,9-10H2,1-5H3/t13-,14+,15-/m1/s1
InChIKeyAMUYSZXWBQIZFZ-QLFBSQMISA-N
XLogP3.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene (CID 172571452) is (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene is CC(C)=CCO[C@@H]1C[C@@]2(C(C)C)C=C[C@]1(C)O2.
What is the InChIKey of (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is AMUYSZXWBQIZFZ-QLFBSQMISA-N. The full InChI is InChI=1S/C15H24O2/c1-11(2)6-9-16-13-10-15(12(3)4)8-7-14(13,5)17-15/h6-8,12-13H,9-10H2,1-5H3/t13-,14+,15-/m1/s1.
What are the key properties of (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
(1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 236.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-methyl-5-(3-methylbut-2-enoxy)-1-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 172571452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).