(E)-5-hydroxy-4,7-dimethylnon-3-en-2-one

C11H20O2 — CID 87291171

IUPAC(E)-5-hydroxy-4,7-dimethylnon-3-en-2-one
SMILESCCC(C)CC(O)/C(C)=C/C(C)=O
InChIInChI=1S/C11H20O2/c1-5-8(2)6-11(13)9(3)7-10(4)12/h7-8,11,13H,5-6H2,1-4H3/b9-7+
InChIKeyCPXFPPGWTACTBV-VQHVLOKHSA-N
MW184.28 g/mol
LogP2.32
Rot. Bonds5

About (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one

(E)-5-hydroxy-4,7-dimethylnon-3-en-2-one (PubChem CID 87291171) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one.

Molecular Properties

Compound Name(E)-5-hydroxy-4,7-dimethylnon-3-en-2-one
PubChem CID87291171
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(E)-5-hydroxy-4,7-dimethylnon-3-en-2-one
SMILESCCC(C)CC(O)/C(C)=C/C(C)=O
InChIInChI=1S/C11H20O2/c1-5-8(2)6-11(13)9(3)7-10(4)12/h7-8,11,13H,5-6H2,1-4H3/b9-7+
InChIKeyCPXFPPGWTACTBV-VQHVLOKHSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
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 (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one?
The IUPAC name of (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one (CID 87291171) is (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one.
What is the SMILES notation for (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one?
The canonical SMILES for (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one is CCC(C)CC(O)/C(C)=C/C(C)=O.
What is the InChIKey of (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one?
The InChIKey is CPXFPPGWTACTBV-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-8(2)6-11(13)9(3)7-10(4)12/h7-8,11,13H,5-6H2,1-4H3/b9-7+.
What are the key properties of (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one?
(E)-5-hydroxy-4,7-dimethylnon-3-en-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-4,7-dimethylnon-3-en-2-one is sourced from PubChem (CID 87291171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).