4-butylocta-3,5-diene-2,7-dione;dihydrochloride

C12H20Cl2O2 — CID 174870243

IUPAC4-butylocta-3,5-diene-2,7-dione;dihydrochloride
SMILESCCCCC(C=CC(C)=O)=CC(C)=O.Cl.Cl
InChIInChI=1S/C12H18O2.2ClH/c1-4-5-6-12(9-11(3)14)8-7-10(2)13;;/h7-9H,4-6H2,1-3H3;2*1H
InChIKeyUZWGAWVIGCLDEO-UHFFFAOYSA-N
MW267.20 g/mol
LogP3.68
Rot. Bonds6

About 4-butylocta-3,5-diene-2,7-dione;dihydrochloride

4-butylocta-3,5-diene-2,7-dione;dihydrochloride (PubChem CID 174870243) has the molecular formula C12H20Cl2O2 and a molecular weight of 267.20 g/mol. Its IUPAC name is 4-butylocta-3,5-diene-2,7-dione;dihydrochloride.

Molecular Properties

Compound Name4-butylocta-3,5-diene-2,7-dione;dihydrochloride
PubChem CID174870243
Molecular FormulaC12H20Cl2O2
Molecular Weight267.20 g/mol
Exact Mass266.08
IUPAC Name4-butylocta-3,5-diene-2,7-dione;dihydrochloride
SMILESCCCCC(C=CC(C)=O)=CC(C)=O.Cl.Cl
InChIInChI=1S/C12H18O2.2ClH/c1-4-5-6-12(9-11(3)14)8-7-10(2)13;;/h7-9H,4-6H2,1-3H3;2*1H
InChIKeyUZWGAWVIGCLDEO-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

non-3-ene-2,5-dione
CID 71327386
(E)-tridec-3-ene-2,5-dione
CID 12564114
(E)-4-methyldodec-3-en-2-one
CID 19609505
4-methylundec-3-en-2-one
CID 103970939
(Z)-4-methylundec-3-en-2-one
CID 121464257
(E)-hex-3-ene-2,5-dione
CID 5363639
hexane;hex-3-en-2-one
CID 159035878
2-methyloct-2-en-4-one
CID 29838
acetamide;pentanamide;dihydrochloride
CID 141201232
methane;oct-3-en-2-one
CID 175702789
4-butyl-2-methylhexa-2,4-dienedioic acid
CID 87309665
hept-3-en-2-one;oct-3-en-2-one
CID 159843047

Frequently Asked Questions

What is the IUPAC name of 4-butylocta-3,5-diene-2,7-dione;dihydrochloride?
The IUPAC name of 4-butylocta-3,5-diene-2,7-dione;dihydrochloride (CID 174870243) is 4-butylocta-3,5-diene-2,7-dione;dihydrochloride.
What is the SMILES notation for 4-butylocta-3,5-diene-2,7-dione;dihydrochloride?
The canonical SMILES for 4-butylocta-3,5-diene-2,7-dione;dihydrochloride is CCCCC(C=CC(C)=O)=CC(C)=O.Cl.Cl.
What is the InChIKey of 4-butylocta-3,5-diene-2,7-dione;dihydrochloride?
The InChIKey is UZWGAWVIGCLDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.2ClH/c1-4-5-6-12(9-11(3)14)8-7-10(2)13;;/h7-9H,4-6H2,1-3H3;2*1H.
What are the key properties of 4-butylocta-3,5-diene-2,7-dione;dihydrochloride?
4-butylocta-3,5-diene-2,7-dione;dihydrochloride has a molecular weight of 267.20 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylocta-3,5-diene-2,7-dione;dihydrochloride is sourced from PubChem (CID 174870243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).