3,3-bis(prop-2-enyl)pentane-2,4-dione

C11H16O2 — CID 11041319

IUPAC3,3-bis(prop-2-enyl)pentane-2,4-dione
SMILESC=CCC(CC=C)(C(C)=O)C(C)=O
InChIInChI=1S/C11H16O2/c1-5-7-11(8-6-2,9(3)12)10(4)13/h5-6H,1-2,7-8H2,3-4H3
InChIKeyKKHRQQUPSKVYIT-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds6

About 3,3-bis(prop-2-enyl)pentane-2,4-dione

3,3-bis(prop-2-enyl)pentane-2,4-dione (PubChem CID 11041319) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,3-bis(prop-2-enyl)pentane-2,4-dione.

Molecular Properties

Compound Name3,3-bis(prop-2-enyl)pentane-2,4-dione
PubChem CID11041319
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3,3-bis(prop-2-enyl)pentane-2,4-dione
SMILESC=CCC(CC=C)(C(C)=O)C(C)=O
InChIInChI=1S/C11H16O2/c1-5-7-11(8-6-2,9(3)12)10(4)13/h5-6H,1-2,7-8H2,3-4H3
InChIKeyKKHRQQUPSKVYIT-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
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-bis(prop-2-enyl)pentane-2,4-dione?
The IUPAC name of 3,3-bis(prop-2-enyl)pentane-2,4-dione (CID 11041319) is 3,3-bis(prop-2-enyl)pentane-2,4-dione.
What is the SMILES notation for 3,3-bis(prop-2-enyl)pentane-2,4-dione?
The canonical SMILES for 3,3-bis(prop-2-enyl)pentane-2,4-dione is C=CCC(CC=C)(C(C)=O)C(C)=O.
What is the InChIKey of 3,3-bis(prop-2-enyl)pentane-2,4-dione?
The InChIKey is KKHRQQUPSKVYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-11(8-6-2,9(3)12)10(4)13/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of 3,3-bis(prop-2-enyl)pentane-2,4-dione?
3,3-bis(prop-2-enyl)pentane-2,4-dione has a molecular weight of 180.25 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(prop-2-enyl)pentane-2,4-dione is sourced from PubChem (CID 11041319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).