3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene

C12H18O — CID 22084376

IUPAC3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene
SMILESC=CCC1CCC2CC3OC3C2C1
InChIInChI=1S/C12H18O/c1-2-3-8-4-5-9-7-11-12(13-11)10(9)6-8/h2,8-12H,1,3-7H2
InChIKeyJXUMLLHRUOCKKS-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.77
Rot. Bonds2

About 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene

3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene (PubChem CID 22084376) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene.

Molecular Properties

Compound Name3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene
PubChem CID22084376
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene
SMILESC=CCC1CCC2CC3OC3C2C1
InChIInChI=1S/C12H18O/c1-2-3-8-4-5-9-7-11-12(13-11)10(9)6-8/h2,8-12H,1,3-7H2
InChIKeyJXUMLLHRUOCKKS-UHFFFAOYSA-N
XLogP2.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.77
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 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene?
The IUPAC name of 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene (CID 22084376) is 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene.
What is the SMILES notation for 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene?
The canonical SMILES for 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene is C=CCC1CCC2CC3OC3C2C1.
What is the InChIKey of 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene?
The InChIKey is JXUMLLHRUOCKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-8-4-5-9-7-11-12(13-11)10(9)6-8/h2,8-12H,1,3-7H2.
What are the key properties of 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene?
3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene has a molecular weight of 178.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1b,2,3,4,5,5a,6,6a-octahydro-1aH-indeno[1,2-b]oxirene is sourced from PubChem (CID 22084376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).