bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)

C40H60O4 — CID 70607501

IUPACbis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)
SMILESCC1=CC(=O)C2CC1C2(C)C.CC1=CC(=O)C2CC1C2(C)C.CC1=CC(O)C2CC1C2(C)C.CC1=CC(O)C2CC1C2(C)C
InChIInChI=1S/2C10H16O.2C10H14O/c4*1-6-4-9(11)8-5-7(6)10(8,2)3/h2*4,7-9,11H,5H2,1-3H3;2*4,7-8H,5H2,1-3H3
InChIKeyPFHCLSLWDCYDPY-UHFFFAOYSA-N
MW604.92 g/mol
LogP8.29
Rot. Bonds

About bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)

bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one) (PubChem CID 70607501) has the molecular formula C40H60O4 and a molecular weight of 604.92 g/mol. Its IUPAC name is bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one).

Molecular Properties

Compound Namebis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)
PubChem CID70607501
Molecular FormulaC40H60O4
Molecular Weight604.92 g/mol
Exact Mass604.45
IUPAC Namebis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)
SMILESCC1=CC(=O)C2CC1C2(C)C.CC1=CC(=O)C2CC1C2(C)C.CC1=CC(O)C2CC1C2(C)C.CC1=CC(O)C2CC1C2(C)C
InChIInChI=1S/2C10H16O.2C10H14O/c4*1-6-4-9(11)8-5-7(6)10(8,2)3/h2*4,7-9,11H,5H2,1-3H3;2*4,7-8H,5H2,1-3H3
InChIKeyPFHCLSLWDCYDPY-UHFFFAOYSA-N
XLogP8.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)?
The IUPAC name of bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one) (CID 70607501) is bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one).
What is the SMILES notation for bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)?
The canonical SMILES for bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one) is CC1=CC(=O)C2CC1C2(C)C.CC1=CC(=O)C2CC1C2(C)C.CC1=CC(O)C2CC1C2(C)C.CC1=CC(O)C2CC1C2(C)C.
What is the InChIKey of bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)?
The InChIKey is PFHCLSLWDCYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O.2C10H14O/c4*1-6-4-9(11)8-5-7(6)10(8,2)3/h2*4,7-9,11H,5H2,1-3H3;2*4,7-8H,5H2,1-3H3.
What are the key properties of bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)?
bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one) has a molecular weight of 604.92 g/mol, XLogP of 8.29, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one) is sourced from PubChem (CID 70607501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).