(4E)-4-butylideneheptane-2,5-dione

C11H18O2 — CID 15482656

IUPAC(4E)-4-butylideneheptane-2,5-dione
SMILESCCC/C=C(\CC(C)=O)C(=O)CC
InChIInChI=1S/C11H18O2/c1-4-6-7-10(8-9(3)12)11(13)5-2/h7H,4-6,8H2,1-3H3/b10-7+
InChIKeyZSVLHWQOTMMFAN-JXMROGBWSA-N
MW182.26 g/mol
LogP2.67
Rot. Bonds6

About (4E)-4-butylideneheptane-2,5-dione

(4E)-4-butylideneheptane-2,5-dione (PubChem CID 15482656) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4E)-4-butylideneheptane-2,5-dione.

Molecular Properties

Compound Name(4E)-4-butylideneheptane-2,5-dione
PubChem CID15482656
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4E)-4-butylideneheptane-2,5-dione
SMILESCCC/C=C(\CC(C)=O)C(=O)CC
InChIInChI=1S/C11H18O2/c1-4-6-7-10(8-9(3)12)11(13)5-2/h7H,4-6,8H2,1-3H3/b10-7+
InChIKeyZSVLHWQOTMMFAN-JXMROGBWSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-butylideneheptane-2,5-dione?
The IUPAC name of (4E)-4-butylideneheptane-2,5-dione (CID 15482656) is (4E)-4-butylideneheptane-2,5-dione.
What is the SMILES notation for (4E)-4-butylideneheptane-2,5-dione?
The canonical SMILES for (4E)-4-butylideneheptane-2,5-dione is CCC/C=C(\CC(C)=O)C(=O)CC.
What is the InChIKey of (4E)-4-butylideneheptane-2,5-dione?
The InChIKey is ZSVLHWQOTMMFAN-JXMROGBWSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-7-10(8-9(3)12)11(13)5-2/h7H,4-6,8H2,1-3H3/b10-7+.
What are the key properties of (4E)-4-butylideneheptane-2,5-dione?
(4E)-4-butylideneheptane-2,5-dione has a molecular weight of 182.26 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-butylideneheptane-2,5-dione is sourced from PubChem (CID 15482656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).