4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one

C8H14O3 — CID 89382979

IUPAC4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCO
InChIInChI=1S/C8H14O3/c1-4-7(10)8(2,3)11-6-5-9/h4,9H,1,5-6H2,2-3H3
InChIKeyTZYQVFRDTADELJ-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.53
Rot. Bonds5

About 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one

4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one (PubChem CID 89382979) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one
PubChem CID89382979
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCO
InChIInChI=1S/C8H14O3/c1-4-7(10)8(2,3)11-6-5-9/h4,9H,1,5-6H2,2-3H3
InChIKeyTZYQVFRDTADELJ-UHFFFAOYSA-N
XLogP0.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one?
The IUPAC name of 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one (CID 89382979) is 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one?
The canonical SMILES for 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)OCCO.
What is the InChIKey of 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one?
The InChIKey is TZYQVFRDTADELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(10)8(2,3)11-6-5-9/h4,9H,1,5-6H2,2-3H3.
What are the key properties of 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one?
4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one has a molecular weight of 158.20 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-4-methylpent-1-en-3-one is sourced from PubChem (CID 89382979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).