3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione

C11H18O2 — CID 86081358

IUPAC3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione
SMILESC=C(C(C(C)=O)C(C)=O)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-7(11(4,5)6)10(8(2)12)9(3)13/h10H,1H2,2-6H3
InChIKeyOPCUMEUQJUIAII-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.38
Rot. Bonds3

About 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione

3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione (PubChem CID 86081358) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione
PubChem CID86081358
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione
SMILESC=C(C(C(C)=O)C(C)=O)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-7(11(4,5)6)10(8(2)12)9(3)13/h10H,1H2,2-6H3
InChIKeyOPCUMEUQJUIAII-UHFFFAOYSA-N
XLogP2.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione?
The IUPAC name of 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione (CID 86081358) is 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione.
What is the SMILES notation for 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione?
The canonical SMILES for 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione is C=C(C(C(C)=O)C(C)=O)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione?
The InChIKey is OPCUMEUQJUIAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(11(4,5)6)10(8(2)12)9(3)13/h10H,1H2,2-6H3.
What are the key properties of 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione?
3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione has a molecular weight of 182.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione is sourced from PubChem (CID 86081358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).