(1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one

C15H22O2 — CID 138983188

IUPAC(1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESC=CCCC1=CC(=O)[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C15H22O2/c1-5-6-7-12-10-13(16)15(11(2)3)9-8-14(12,4)17-15/h5,10-11H,1,6-9H2,2-4H3/t14-,15-/m1/s1
InChIKeyBUJYJLXJLPQKII-HUUCEWRRSA-N
MW234.34 g/mol
LogP3.43
Rot. Bonds4

About (1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one

(1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 138983188) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID138983188
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESC=CCCC1=CC(=O)[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C15H22O2/c1-5-6-7-12-10-13(16)15(11(2)3)9-8-14(12,4)17-15/h5,10-11H,1,6-9H2,2-4H3/t14-,15-/m1/s1
InChIKeyBUJYJLXJLPQKII-HUUCEWRRSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.43
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,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one (CID 138983188) is (1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one is C=CCCC1=CC(=O)[C@]2(C(C)C)CC[C@@]1(C)O2.
What is the InChIKey of (1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is BUJYJLXJLPQKII-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-6-7-12-10-13(16)15(11(2)3)9-8-14(12,4)17-15/h5,10-11H,1,6-9H2,2-4H3/t14-,15-/m1/s1.
What are the key properties of (1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
(1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 138983188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).