3-[(E)-but-2-enyl]pentane-2,4-dione

C9H14O2 — CID 11116266

IUPAC3-[(E)-but-2-enyl]pentane-2,4-dione
SMILESC/C=C/CC(C(C)=O)C(C)=O
InChIInChI=1S/C9H14O2/c1-4-5-6-9(7(2)10)8(3)11/h4-5,9H,6H2,1-3H3/b5-4+
InChIKeyXKVPYDSIPRXLPB-SNAWJCMRSA-N
MW154.21 g/mol
LogP1.75
Rot. Bonds4

About 3-[(E)-but-2-enyl]pentane-2,4-dione

3-[(E)-but-2-enyl]pentane-2,4-dione (PubChem CID 11116266) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]pentane-2,4-dione
PubChem CID11116266
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-[(E)-but-2-enyl]pentane-2,4-dione
SMILESC/C=C/CC(C(C)=O)C(C)=O
InChIInChI=1S/C9H14O2/c1-4-5-6-9(7(2)10)8(3)11/h4-5,9H,6H2,1-3H3/b5-4+
InChIKeyXKVPYDSIPRXLPB-SNAWJCMRSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.75
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-[(E)-but-2-enyl]pentane-2,4-dione?
The IUPAC name of 3-[(E)-but-2-enyl]pentane-2,4-dione (CID 11116266) is 3-[(E)-but-2-enyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(E)-but-2-enyl]pentane-2,4-dione?
The canonical SMILES for 3-[(E)-but-2-enyl]pentane-2,4-dione is C/C=C/CC(C(C)=O)C(C)=O.
What is the InChIKey of 3-[(E)-but-2-enyl]pentane-2,4-dione?
The InChIKey is XKVPYDSIPRXLPB-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-6-9(7(2)10)8(3)11/h4-5,9H,6H2,1-3H3/b5-4+.
What are the key properties of 3-[(E)-but-2-enyl]pentane-2,4-dione?
3-[(E)-but-2-enyl]pentane-2,4-dione has a molecular weight of 154.21 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]pentane-2,4-dione is sourced from PubChem (CID 11116266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).