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

C10H18O2 — CID 87291753

IUPAC(E)-5-hydroxy-4,5-dimethyloct-3-en-2-one
SMILESCCCC(C)(O)/C(C)=C/C(C)=O
InChIInChI=1S/C10H18O2/c1-5-6-10(4,12)8(2)7-9(3)11/h7,12H,5-6H2,1-4H3/b8-7+
InChIKeyLPZMKLVGWRCQGQ-BQYQJAHWSA-N
MW170.25 g/mol
LogP2.07
Rot. Bonds4

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

(E)-5-hydroxy-4,5-dimethyloct-3-en-2-one (PubChem CID 87291753) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-5-hydroxy-4,5-dimethyloct-3-en-2-one.

Molecular Properties

Compound Name(E)-5-hydroxy-4,5-dimethyloct-3-en-2-one
PubChem CID87291753
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-5-hydroxy-4,5-dimethyloct-3-en-2-one
SMILESCCCC(C)(O)/C(C)=C/C(C)=O
InChIInChI=1S/C10H18O2/c1-5-6-10(4,12)8(2)7-9(3)11/h7,12H,5-6H2,1-4H3/b8-7+
InChIKeyLPZMKLVGWRCQGQ-BQYQJAHWSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.07
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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Related Compounds

5-hydroxy-4,5-dimethylhex-3-en-2-one
CID 91550756
(E)-5-fluoro-4,5-dimethylhex-3-en-2-one
CID 12601610
propanoyl 2-hydroxy-2-methylpentanoate
CID 175004334
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
5-methoxy-4,5-dimethylhex-3-en-2-one
CID 91074265
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
3,4,4-trimethylpentadec-2-enoic acid
CID 54316493
3-fluoro-3-methylhexan-2-one
CID 157210993
(E)-5-hydroxy-5-methylnon-3-en-2-one
CID 87291888
hexane;methanol;propan-2-one
CID 174562588
4-methylundec-3-en-2-one
CID 103970939
2-ethylimino-3-methylhexan-3-ol;lanthanum
CID 153491627

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-4,5-dimethyloct-3-en-2-one?
The IUPAC name of (E)-5-hydroxy-4,5-dimethyloct-3-en-2-one (CID 87291753) is (E)-5-hydroxy-4,5-dimethyloct-3-en-2-one.
What is the SMILES notation for (E)-5-hydroxy-4,5-dimethyloct-3-en-2-one?
The canonical SMILES for (E)-5-hydroxy-4,5-dimethyloct-3-en-2-one is CCCC(C)(O)/C(C)=C/C(C)=O.
What is the InChIKey of (E)-5-hydroxy-4,5-dimethyloct-3-en-2-one?
The InChIKey is LPZMKLVGWRCQGQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-10(4,12)8(2)7-9(3)11/h7,12H,5-6H2,1-4H3/b8-7+.
What are the key properties of (E)-5-hydroxy-4,5-dimethyloct-3-en-2-one?
(E)-5-hydroxy-4,5-dimethyloct-3-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-4,5-dimethyloct-3-en-2-one is sourced from PubChem (CID 87291753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).