5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene

C10H16O — CID 155725244

IUPAC5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC(C)C1CC2C=CC1O2
InChIInChI=1S/C10H16O/c1-3-7(2)9-6-8-4-5-10(9)11-8/h4-5,7-10H,3,6H2,1-2H3
InChIKeyPMXPXOGVAANTAQ-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.38
Rot. Bonds2

About 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene

5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 155725244) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID155725244
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC(C)C1CC2C=CC1O2
InChIInChI=1S/C10H16O/c1-3-7(2)9-6-8-4-5-10(9)11-8/h4-5,7-10H,3,6H2,1-2H3
InChIKeyPMXPXOGVAANTAQ-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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'}

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Related Compounds

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CID 27866
2,3,3a,4,5,7a-Hexahydro-3,6-dimethylbenzofuran
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6-Oxabicyclo(3.2.1)oct-3-ene, 4,7,7-trimethyl-
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Rose oxide, cis-(+)-
CID 6432154
Rose oxide, trans-(-)-
CID 7093102
2,6,9,10-Tetramethyl-1-oxaspiro(4.5)deca-3,6-diene
CID 116740
1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
CID 20268659
Bisabolene oxide
CID 56842615
Anethofuran
CID 126537
2H-Pyran, 5,6-dihydro-4-methyl-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990785
1-Oxaspiro(4.5)deca-3,6-diene, 2,6,10,10-tetramethyl-
CID 171338

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene (CID 155725244) is 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene is CCC(C)C1CC2C=CC1O2.
What is the InChIKey of 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is PMXPXOGVAANTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-3-7(2)9-6-8-4-5-10(9)11-8/h4-5,7-10H,3,6H2,1-2H3.
What are the key properties of 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 152.24 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 155725244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).