2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one

C12H18O — CID 70630753

IUPAC2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one
SMILESC=CCC1CC2CCC(=O)CC2C1
InChIInChI=1S/C12H18O/c1-2-3-9-6-10-4-5-12(13)8-11(10)7-9/h2,9-11H,1,3-8H2
InChIKeyNRZYQGLAFYIPFL-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds2

About 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one

2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one (PubChem CID 70630753) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one.

Molecular Properties

Compound Name2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one
PubChem CID70630753
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one
SMILESC=CCC1CC2CCC(=O)CC2C1
InChIInChI=1S/C12H18O/c1-2-3-9-6-10-4-5-12(13)8-11(10)7-9/h2,9-11H,1,3-8H2
InChIKeyNRZYQGLAFYIPFL-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.96
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 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one?
The IUPAC name of 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one (CID 70630753) is 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one.
What is the SMILES notation for 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one?
The canonical SMILES for 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one is C=CCC1CC2CCC(=O)CC2C1.
What is the InChIKey of 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one?
The InChIKey is NRZYQGLAFYIPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-9-6-10-4-5-12(13)8-11(10)7-9/h2,9-11H,1,3-8H2.
What are the key properties of 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one?
2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one has a molecular weight of 178.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one is sourced from PubChem (CID 70630753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).