3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane

C16H22O2 — CID 144517587

IUPAC3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane
SMILESC=C1CC(=O)C2CC3C(=O)CC(=C)C3CC12.CC
InChIInChI=1S/C14H16O2.C2H6/c1-7-3-13(15)11-6-12-10(5-9(7)11)8(2)4-14(12)16;1-2/h9-12H,1-6H2;1-2H3
InChIKeyRIYIKYMARZGHBU-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.33
Rot. Bonds

About 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane

3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane (PubChem CID 144517587) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane.

Molecular Properties

Compound Name3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane
PubChem CID144517587
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane
SMILESC=C1CC(=O)C2CC3C(=O)CC(=C)C3CC12.CC
InChIInChI=1S/C14H16O2.C2H6/c1-7-3-13(15)11-6-12-10(5-9(7)11)8(2)4-14(12)16;1-2/h9-12H,1-6H2;1-2H3
InChIKeyRIYIKYMARZGHBU-UHFFFAOYSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.33
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 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane?
The IUPAC name of 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane (CID 144517587) is 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane.
What is the SMILES notation for 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane?
The canonical SMILES for 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane is C=C1CC(=O)C2CC3C(=O)CC(=C)C3CC12.CC.
What is the InChIKey of 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane?
The InChIKey is RIYIKYMARZGHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2.C2H6/c1-7-3-13(15)11-6-12-10(5-9(7)11)8(2)4-14(12)16;1-2/h9-12H,1-6H2;1-2H3.
What are the key properties of 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane?
3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane has a molecular weight of 246.35 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane is sourced from PubChem (CID 144517587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).