3-(3-methylbut-2-enylidene)pentane-2,4-dione

C10H14O2 — CID 12500717

IUPAC3-(3-methylbut-2-enylidene)pentane-2,4-dione
SMILESCC(=O)C(=CC=C(C)C)C(C)=O
InChIInChI=1S/C10H14O2/c1-7(2)5-6-10(8(3)11)9(4)12/h5-6H,1-4H3
InChIKeyXQBNFRUUMZHORC-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.06
Rot. Bonds3

About 3-(3-methylbut-2-enylidene)pentane-2,4-dione

3-(3-methylbut-2-enylidene)pentane-2,4-dione (PubChem CID 12500717) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylidene)pentane-2,4-dione.

Molecular Properties

Compound Name3-(3-methylbut-2-enylidene)pentane-2,4-dione
PubChem CID12500717
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-(3-methylbut-2-enylidene)pentane-2,4-dione
SMILESCC(=O)C(=CC=C(C)C)C(C)=O
InChIInChI=1S/C10H14O2/c1-7(2)5-6-10(8(3)11)9(4)12/h5-6H,1-4H3
InChIKeyXQBNFRUUMZHORC-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enylidene)pentane-2,4-dione?
The IUPAC name of 3-(3-methylbut-2-enylidene)pentane-2,4-dione (CID 12500717) is 3-(3-methylbut-2-enylidene)pentane-2,4-dione.
What is the SMILES notation for 3-(3-methylbut-2-enylidene)pentane-2,4-dione?
The canonical SMILES for 3-(3-methylbut-2-enylidene)pentane-2,4-dione is CC(=O)C(=CC=C(C)C)C(C)=O.
What is the InChIKey of 3-(3-methylbut-2-enylidene)pentane-2,4-dione?
The InChIKey is XQBNFRUUMZHORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)5-6-10(8(3)11)9(4)12/h5-6H,1-4H3.
What are the key properties of 3-(3-methylbut-2-enylidene)pentane-2,4-dione?
3-(3-methylbut-2-enylidene)pentane-2,4-dione has a molecular weight of 166.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enylidene)pentane-2,4-dione is sourced from PubChem (CID 12500717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).