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

C14H16O2 — CID 144517588

IUPAC3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione
SMILESC=C1CC(=O)C2CC3C(=O)CC(=C)C3CC12
InChIInChI=1S/C14H16O2/c1-7-3-13(15)11-6-12-10(5-9(7)11)8(2)4-14(12)16/h9-12H,1-6H2
InChIKeyISCCEWSCKXQDLN-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.30
Rot. Bonds

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

3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione (PubChem CID 144517588) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione.

Molecular Properties

Compound Name3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione
PubChem CID144517588
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione
SMILESC=C1CC(=O)C2CC3C(=O)CC(=C)C3CC12
InChIInChI=1S/C14H16O2/c1-7-3-13(15)11-6-12-10(5-9(7)11)8(2)4-14(12)16/h9-12H,1-6H2
InChIKeyISCCEWSCKXQDLN-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione with MolForge

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Related Compounds

3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane
CID 144517587
bicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 143148645
3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
CID 18716512
tricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 141160354
methyl 5-formyl-10-methylidene-8-oxotricyclo[5.3.1.02,6]undecane-3-carboxylate
CID 154927024
1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione
CID 58288598
(1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one
CID 22808178
2-methylidene-4-oxocyclobutane-1-carbonitrile
CID 130301257
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282
(1S,3R,5S,7S)-tricyclo[5.1.0.03,5]octane-2,6-dione
CID 98164011
5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione
CID 159855060
(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
CID 92976092

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione?
The IUPAC name of 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione (CID 144517588) is 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione.
What is the SMILES notation for 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione?
The canonical SMILES for 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione is C=C1CC(=O)C2CC3C(=O)CC(=C)C3CC12.
What is the InChIKey of 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione?
The InChIKey is ISCCEWSCKXQDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-7-3-13(15)11-6-12-10(5-9(7)11)8(2)4-14(12)16/h9-12H,1-6H2.
What are the key properties of 3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione?
3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione has a molecular weight of 216.28 g/mol, XLogP of 2.30, 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 is sourced from PubChem (CID 144517588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).