(3E)-3-propylideneheptane-2,5-dione

C10H16O2 — CID 134924254

IUPAC(3E)-3-propylideneheptane-2,5-dione
SMILESCC/C=C(\CC(=O)CC)C(C)=O
InChIInChI=1S/C10H16O2/c1-4-6-9(8(3)11)7-10(12)5-2/h6H,4-5,7H2,1-3H3/b9-6+
InChIKeyPFNHRAGYYHYLIV-RMKNXTFCSA-N
MW168.24 g/mol
LogP2.28
Rot. Bonds5

About (3E)-3-propylideneheptane-2,5-dione

(3E)-3-propylideneheptane-2,5-dione (PubChem CID 134924254) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3E)-3-propylideneheptane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-propylideneheptane-2,5-dione
PubChem CID134924254
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3E)-3-propylideneheptane-2,5-dione
SMILESCC/C=C(\CC(=O)CC)C(C)=O
InChIInChI=1S/C10H16O2/c1-4-6-9(8(3)11)7-10(12)5-2/h6H,4-5,7H2,1-3H3/b9-6+
InChIKeyPFNHRAGYYHYLIV-RMKNXTFCSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-acetyltetradec-11-enehydrazide
CID 122685105
(Z)-2-ethyl-N-methylpent-2-enamide
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(3E,5E)-4,5-diethylocta-3,5-diene
CID 5368963
3-ethylpent-3-en-2-one
CID 54009630
hexane-2,4-dione;platinum
CID 161447923
acetic acid;azane;(E)-hex-3-en-3-ol
CID 173148729
6-methylnon-6-en-4-one
CID 71397409
bis[(E)-pent-2-en-2-yl] carbonate
CID 89437425
[(E)-pent-2-en-2-yl] acetate
CID 12958660
1-acetyloxybut-1-enyl acetate
CID 18688720
(E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one
CID 171822075
pentan-3-one;trihydrochloride
CID 172711203

Frequently Asked Questions

What is the IUPAC name of (3E)-3-propylideneheptane-2,5-dione?
The IUPAC name of (3E)-3-propylideneheptane-2,5-dione (CID 134924254) is (3E)-3-propylideneheptane-2,5-dione.
What is the SMILES notation for (3E)-3-propylideneheptane-2,5-dione?
The canonical SMILES for (3E)-3-propylideneheptane-2,5-dione is CC/C=C(\CC(=O)CC)C(C)=O.
What is the InChIKey of (3E)-3-propylideneheptane-2,5-dione?
The InChIKey is PFNHRAGYYHYLIV-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-9(8(3)11)7-10(12)5-2/h6H,4-5,7H2,1-3H3/b9-6+.
What are the key properties of (3E)-3-propylideneheptane-2,5-dione?
(3E)-3-propylideneheptane-2,5-dione has a molecular weight of 168.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-propylideneheptane-2,5-dione is sourced from PubChem (CID 134924254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).