7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene

C12H20O — CID 58353566

IUPAC7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCC(C)C1(C(C)C)C2C=CC1OC2
InChIInChI=1S/C12H20O/c1-8(2)12(9(3)4)10-5-6-11(12)13-7-10/h5-6,8-11H,7H2,1-4H3
InChIKeyKYNCRKCWJXULAM-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.87
Rot. Bonds2

About 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene

7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 58353566) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID58353566
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCC(C)C1(C(C)C)C2C=CC1OC2
InChIInChI=1S/C12H20O/c1-8(2)12(9(3)4)10-5-6-11(12)13-7-10/h5-6,8-11H,7H2,1-4H3
InChIKeyKYNCRKCWJXULAM-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene (CID 58353566) is 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene is CC(C)C1(C(C)C)C2C=CC1OC2.
What is the InChIKey of 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is KYNCRKCWJXULAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-8(2)12(9(3)4)10-5-6-11(12)13-7-10/h5-6,8-11H,7H2,1-4H3.
What are the key properties of 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene?
7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 180.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-di(propan-2-yl)-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 58353566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).