4,5-dibutyloct-4-ene-3,6-dione

C16H28O2 — CID 142732259

IUPAC4,5-dibutyloct-4-ene-3,6-dione
SMILESCCCCC(C(=O)CC)=C(CCCC)C(=O)CC
InChIInChI=1S/C16H28O2/c1-5-9-11-13(15(17)7-3)14(12-10-6-2)16(18)8-4/h5-12H2,1-4H3
InChIKeyLMLBPXSLLDQSRF-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.62
Rot. Bonds10

About 4,5-dibutyloct-4-ene-3,6-dione

4,5-dibutyloct-4-ene-3,6-dione (PubChem CID 142732259) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4,5-dibutyloct-4-ene-3,6-dione.

Molecular Properties

Compound Name4,5-dibutyloct-4-ene-3,6-dione
PubChem CID142732259
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4,5-dibutyloct-4-ene-3,6-dione
SMILESCCCCC(C(=O)CC)=C(CCCC)C(=O)CC
InChIInChI=1S/C16H28O2/c1-5-9-11-13(15(17)7-3)14(12-10-6-2)16(18)8-4/h5-12H2,1-4H3
InChIKeyLMLBPXSLLDQSRF-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dipropyloct-4-ene-3,6-dione
CID 142732258
barium(2+);bis(pentanoate)
CID 14619942
tris(pentanoate);rhodium(3+)
CID 51036063
azanium tris(pentanoate)
CID 21124108
iodanium pentanoate
CID 87769963
gold(3+);tris(pentanoate)
CID 157094863
gallium tris(pentanoate)
CID 173230335
3-methylideneoctan-4-one
CID 11815902
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(2Z)-2-(1-hydroxyethylidene)hexanoic acid
CID 54715870
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
dipentanoyl hexanedioate
CID 174373362

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutyloct-4-ene-3,6-dione?
The IUPAC name of 4,5-dibutyloct-4-ene-3,6-dione (CID 142732259) is 4,5-dibutyloct-4-ene-3,6-dione.
What is the SMILES notation for 4,5-dibutyloct-4-ene-3,6-dione?
The canonical SMILES for 4,5-dibutyloct-4-ene-3,6-dione is CCCCC(C(=O)CC)=C(CCCC)C(=O)CC.
What is the InChIKey of 4,5-dibutyloct-4-ene-3,6-dione?
The InChIKey is LMLBPXSLLDQSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-9-11-13(15(17)7-3)14(12-10-6-2)16(18)8-4/h5-12H2,1-4H3.
What are the key properties of 4,5-dibutyloct-4-ene-3,6-dione?
4,5-dibutyloct-4-ene-3,6-dione has a molecular weight of 252.40 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyloct-4-ene-3,6-dione is sourced from PubChem (CID 142732259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).