bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)

C36H56O4 — CID 159666803

IUPACbis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)
SMILESCC1=CC(=O)CC(C)(C)C1.CC1=CC(=O)CC(C)(C)C1.CC1=CC(C)(C)CC(=O)C1.CC1=CC(C)(C)CC(=O)C1
InChIInChI=1S/4C9H14O/c4*1-7-4-8(10)6-9(2,3)5-7/h2*5H,4,6H2,1-3H3;2*4H,5-6H2,1-3H3
InChIKeyMTMWRDUIUFLHEA-UHFFFAOYSA-N
MW552.84 g/mol
LogP9.29
Rot. Bonds

About bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)

bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one) (PubChem CID 159666803) has the molecular formula C36H56O4 and a molecular weight of 552.84 g/mol. Its IUPAC name is bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one).

Molecular Properties

Compound Namebis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)
PubChem CID159666803
Molecular FormulaC36H56O4
Molecular Weight552.84 g/mol
Exact Mass552.42
IUPAC Namebis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)
SMILESCC1=CC(=O)CC(C)(C)C1.CC1=CC(=O)CC(C)(C)C1.CC1=CC(C)(C)CC(=O)C1.CC1=CC(C)(C)CC(=O)C1
InChIInChI=1S/4C9H14O/c4*1-7-4-8(10)6-9(2,3)5-7/h2*5H,4,6H2,1-3H3;2*4H,5-6H2,1-3H3
InChIKeyMTMWRDUIUFLHEA-UHFFFAOYSA-N
XLogP9.29
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)?
The IUPAC name of bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one) (CID 159666803) is bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one).
What is the SMILES notation for bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)?
The canonical SMILES for bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one) is CC1=CC(=O)CC(C)(C)C1.CC1=CC(=O)CC(C)(C)C1.CC1=CC(C)(C)CC(=O)C1.CC1=CC(C)(C)CC(=O)C1.
What is the InChIKey of bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)?
The InChIKey is MTMWRDUIUFLHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H14O/c4*1-7-4-8(10)6-9(2,3)5-7/h2*5H,4,6H2,1-3H3;2*4H,5-6H2,1-3H3.
What are the key properties of bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)?
bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one) has a molecular weight of 552.84 g/mol, XLogP of 9.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one) is sourced from PubChem (CID 159666803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).