bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene

C32H60O2 — CID 160849001

IUPACbis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene
SMILESCC(C)(C)/C=C/C(=O)C(C)(C)C.CC(C)(C)/C=C/C(=O)C(C)(C)C.CC(C)(C)/C=C/C(C)(C)C
InChIInChI=1S/2C11H20O.C10H20/c2*1-10(2,3)8-7-9(12)11(4,5)6;1-9(2,3)7-8-10(4,5)6/h2*7-8H,1-6H3;7-8H,1-6H3/b3*8-7+
InChIKeySJAASLUANVVUQM-SLDMBMQTSA-N
MW476.83 g/mol
LogP10.04
Rot. Bonds2

About bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene

bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene (PubChem CID 160849001) has the molecular formula C32H60O2 and a molecular weight of 476.83 g/mol. Its IUPAC name is bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene.

Molecular Properties

Compound Namebis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene
PubChem CID160849001
Molecular FormulaC32H60O2
Molecular Weight476.83 g/mol
Exact Mass476.46
IUPAC Namebis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene
SMILESCC(C)(C)/C=C/C(=O)C(C)(C)C.CC(C)(C)/C=C/C(=O)C(C)(C)C.CC(C)(C)/C=C/C(C)(C)C
InChIInChI=1S/2C11H20O.C10H20/c2*1-10(2,3)8-7-9(12)11(4,5)6;1-9(2,3)7-8-10(4,5)6/h2*7-8H,1-6H3;7-8H,1-6H3/b3*8-7+
InChIKeySJAASLUANVVUQM-SLDMBMQTSA-N
XLogP10.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene?
The IUPAC name of bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene (CID 160849001) is bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene.
What is the SMILES notation for bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene?
The canonical SMILES for bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene is CC(C)(C)/C=C/C(=O)C(C)(C)C.CC(C)(C)/C=C/C(=O)C(C)(C)C.CC(C)(C)/C=C/C(C)(C)C.
What is the InChIKey of bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene?
The InChIKey is SJAASLUANVVUQM-SLDMBMQTSA-N. The full InChI is InChI=1S/2C11H20O.C10H20/c2*1-10(2,3)8-7-9(12)11(4,5)6;1-9(2,3)7-8-10(4,5)6/h2*7-8H,1-6H3;7-8H,1-6H3/b3*8-7+.
What are the key properties of bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene?
bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene has a molecular weight of 476.83 g/mol, XLogP of 10.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-2,2,6,6-tetramethylhept-4-en-3-one);(E)-2,2,5,5-tetramethylhex-3-ene is sourced from PubChem (CID 160849001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).