3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione

C10H15NO2 — CID 6308619

IUPAC3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione
SMILESCC(=O)C(=C/C=C/N(C)C)C(C)=O
InChIInChI=1S/C10H15NO2/c1-8(12)10(9(2)13)6-5-7-11(3)4/h5-7H,1-4H3/b7-5+
InChIKeyNKUMUPNQCYXVOK-FNORWQNLSA-N
MW181.23 g/mol
LogP1.17
Rot. Bonds4

About 3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione

3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione (PubChem CID 6308619) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione
PubChem CID6308619
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione
SMILESCC(=O)C(=C/C=C/N(C)C)C(C)=O
InChIInChI=1S/C10H15NO2/c1-8(12)10(9(2)13)6-5-7-11(3)4/h5-7H,1-4H3/b7-5+
InChIKeyNKUMUPNQCYXVOK-FNORWQNLSA-N
XLogP1.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione?
The IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione (CID 6308619) is 3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione?
The canonical SMILES for 3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione is CC(=O)C(=C/C=C/N(C)C)C(C)=O.
What is the InChIKey of 3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione?
The InChIKey is NKUMUPNQCYXVOK-FNORWQNLSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8(12)10(9(2)13)6-5-7-11(3)4/h5-7H,1-4H3/b7-5+.
What are the key properties of 3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione?
3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione has a molecular weight of 181.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(dimethylamino)prop-2-enylidene]pentane-2,4-dione is sourced from PubChem (CID 6308619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).