bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane

C26H52O2 — CID 145237669

IUPACbis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane
SMILESC=C.C=CC(C)=O.C=CC(C)=O.CCC.CCC.CCC1CCC(CC)CC1
InChIInChI=1S/C10H20.2C4H6O.2C3H8.C2H4/c1-3-9-5-7-10(4-2)8-6-9;2*1-3-4(2)5;2*1-3-2;1-2/h9-10H,3-8H2,1-2H3;2*3H,1H2,2H3;2*3H2,1-2H3;1-2H2
InChIKeyAMWRNIICWXBJRD-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.77
Rot. Bonds4

About bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane

bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane (PubChem CID 145237669) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane.

Molecular Properties

Compound Namebis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane
PubChem CID145237669
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Namebis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane
SMILESC=C.C=CC(C)=O.C=CC(C)=O.CCC.CCC.CCC1CCC(CC)CC1
InChIInChI=1S/C10H20.2C4H6O.2C3H8.C2H4/c1-3-9-5-7-10(4-2)8-6-9;2*1-3-4(2)5;2*1-3-2;1-2/h9-10H,3-8H2,1-2H3;2*3H,1H2,2H3;2*3H2,1-2H3;1-2H2
InChIKeyAMWRNIICWXBJRD-UHFFFAOYSA-N
XLogP8.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.77
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane?
The IUPAC name of bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane (CID 145237669) is bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane.
What is the SMILES notation for bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane?
The canonical SMILES for bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane is C=C.C=CC(C)=O.C=CC(C)=O.CCC.CCC.CCC1CCC(CC)CC1.
What is the InChIKey of bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane?
The InChIKey is AMWRNIICWXBJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.2C4H6O.2C3H8.C2H4/c1-3-9-5-7-10(4-2)8-6-9;2*1-3-4(2)5;2*1-3-2;1-2/h9-10H,3-8H2,1-2H3;2*3H,1H2,2H3;2*3H2,1-2H3;1-2H2.
What are the key properties of bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane?
bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane has a molecular weight of 396.70 g/mol, XLogP of 8.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane is sourced from PubChem (CID 145237669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).