4-(2-hydroxyethyl)-5-methylhex-4-en-3-one

C9H16O2 — CID 88562375

IUPAC4-(2-hydroxyethyl)-5-methylhex-4-en-3-one
SMILESCCC(=O)C(CCO)=C(C)C
InChIInChI=1S/C9H16O2/c1-4-9(11)8(5-6-10)7(2)3/h10H,4-6H2,1-3H3
InChIKeyNNYIZLFGGHUAII-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds4

About 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one

4-(2-hydroxyethyl)-5-methylhex-4-en-3-one (PubChem CID 88562375) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-5-methylhex-4-en-3-one
PubChem CID88562375
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-(2-hydroxyethyl)-5-methylhex-4-en-3-one
SMILESCCC(=O)C(CCO)=C(C)C
InChIInChI=1S/C9H16O2/c1-4-9(11)8(5-6-10)7(2)3/h10H,4-6H2,1-3H3
InChIKeyNNYIZLFGGHUAII-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
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

4-ethyl-5-methylhex-4-en-3-one
CID 130026658
europium(2+);propanoate
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antimony(3+);propanoate;diacetate
CID 23464193
bis(cobalt(2+));propanoate;diacetate
CID 173406713
4,5-dipropyloct-4-ene-3,6-dione
CID 142732258
strontium;ethane-1,2-diol;diacetate
CID 159361133
silver;ethanol;acetate
CID 162162273
(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
CID 139815489
2-ethyl-3-methylbut-2-enamide
CID 55290055
propanoate;uranium(4+)
CID 51035197
CID 57352970
CID 57352970
trisodium;propanoate
CID 86625665

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one?
The IUPAC name of 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one (CID 88562375) is 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one?
The canonical SMILES for 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one is CCC(=O)C(CCO)=C(C)C.
What is the InChIKey of 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one?
The InChIKey is NNYIZLFGGHUAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-9(11)8(5-6-10)7(2)3/h10H,4-6H2,1-3H3.
What are the key properties of 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one?
4-(2-hydroxyethyl)-5-methylhex-4-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-5-methylhex-4-en-3-one is sourced from PubChem (CID 88562375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).