4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione

C16H22O2 — CID 141413687

IUPAC4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione
SMILESC=C(C)CCC1=C(CCC(=C)C)C(=O)CC(=O)C1
InChIInChI=1S/C16H22O2/c1-11(2)5-7-13-9-14(17)10-16(18)15(13)8-6-12(3)4/h1,3,5-10H2,2,4H3
InChIKeyXBWPZERYXNHYEN-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.93
Rot. Bonds6

About 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione

4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione (PubChem CID 141413687) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione
PubChem CID141413687
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione
SMILESC=C(C)CCC1=C(CCC(=C)C)C(=O)CC(=O)C1
InChIInChI=1S/C16H22O2/c1-11(2)5-7-13-9-14(17)10-16(18)15(13)8-6-12(3)4/h1,3,5-10H2,2,4H3
InChIKeyXBWPZERYXNHYEN-UHFFFAOYSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione (CID 141413687) is 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione is C=C(C)CCC1=C(CCC(=C)C)C(=O)CC(=O)C1.
What is the InChIKey of 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione?
The InChIKey is XBWPZERYXNHYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)5-7-13-9-14(17)10-16(18)15(13)8-6-12(3)4/h1,3,5-10H2,2,4H3.
What are the key properties of 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione?
4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione has a molecular weight of 246.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 141413687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).