ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione

C13H20O2 — CID 142856390

IUPACethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione
SMILESC=CC1=C(C)C(=O)C(=O)CC1(C)C.CC
InChIInChI=1S/C11H14O2.C2H6/c1-5-8-7(2)10(13)9(12)6-11(8,3)4;1-2/h5H,1,6H2,2-4H3;1-2H3
InChIKeyTYPLAJIRTMJFQO-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.08
Rot. Bonds1

About ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione

ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione (PubChem CID 142856390) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Nameethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione
PubChem CID142856390
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione
SMILESC=CC1=C(C)C(=O)C(=O)CC1(C)C.CC
InChIInChI=1S/C11H14O2.C2H6/c1-5-8-7(2)10(13)9(12)6-11(8,3)4;1-2/h5H,1,6H2,2-4H3;1-2H3
InChIKeyTYPLAJIRTMJFQO-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione?
The IUPAC name of ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione (CID 142856390) is ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione.
What is the SMILES notation for ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione?
The canonical SMILES for ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione is C=CC1=C(C)C(=O)C(=O)CC1(C)C.CC.
What is the InChIKey of ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione?
The InChIKey is TYPLAJIRTMJFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C2H6/c1-5-8-7(2)10(13)9(12)6-11(8,3)4;1-2/h5H,1,6H2,2-4H3;1-2H3.
What are the key properties of ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione?
ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione has a molecular weight of 208.30 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethenyl-3,5,5-trimethylcyclohex-3-ene-1,2-dione is sourced from PubChem (CID 142856390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).