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

C9H16O2 — CID 89021506

IUPAC3-(2-hydroxyethyl)-3-methylhex-5-en-2-one
SMILESC=CCC(C)(CCO)C(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-9(3,6-7-10)8(2)11/h4,10H,1,5-7H2,2-3H3
InChIKeyFSENOCJDOXTLCY-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds5

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

3-(2-hydroxyethyl)-3-methylhex-5-en-2-one (PubChem CID 89021506) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-3-methylhex-5-en-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-3-methylhex-5-en-2-one
PubChem CID89021506
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-(2-hydroxyethyl)-3-methylhex-5-en-2-one
SMILESC=CCC(C)(CCO)C(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-9(3,6-7-10)8(2)11/h4,10H,1,5-7H2,2-3H3
InChIKeyFSENOCJDOXTLCY-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-3-methylhex-5-en-2-one?
The IUPAC name of 3-(2-hydroxyethyl)-3-methylhex-5-en-2-one (CID 89021506) is 3-(2-hydroxyethyl)-3-methylhex-5-en-2-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-3-methylhex-5-en-2-one?
The canonical SMILES for 3-(2-hydroxyethyl)-3-methylhex-5-en-2-one is C=CCC(C)(CCO)C(C)=O.
What is the InChIKey of 3-(2-hydroxyethyl)-3-methylhex-5-en-2-one?
The InChIKey is FSENOCJDOXTLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-9(3,6-7-10)8(2)11/h4,10H,1,5-7H2,2-3H3.
What are the key properties of 3-(2-hydroxyethyl)-3-methylhex-5-en-2-one?
3-(2-hydroxyethyl)-3-methylhex-5-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-3-methylhex-5-en-2-one is sourced from PubChem (CID 89021506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).