5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one

C12H22O3 — CID 87235347

IUPAC5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one
SMILESC=CC(=O)C(O)C(CC)(CO)CCCC
InChIInChI=1S/C12H22O3/c1-4-7-8-12(6-3,9-13)11(15)10(14)5-2/h5,11,13,15H,2,4,6-9H2,1,3H3
InChIKeyYZUJJTZMFFFQHX-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.68
Rot. Bonds8

About 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one

5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one (PubChem CID 87235347) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one
PubChem CID87235347
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one
SMILESC=CC(=O)C(O)C(CC)(CO)CCCC
InChIInChI=1S/C12H22O3/c1-4-7-8-12(6-3,9-13)11(15)10(14)5-2/h5,11,13,15H,2,4,6-9H2,1,3H3
InChIKeyYZUJJTZMFFFQHX-UHFFFAOYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
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 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one?
The IUPAC name of 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one (CID 87235347) is 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one.
What is the SMILES notation for 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one?
The canonical SMILES for 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one is C=CC(=O)C(O)C(CC)(CO)CCCC.
What is the InChIKey of 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one?
The InChIKey is YZUJJTZMFFFQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-7-8-12(6-3,9-13)11(15)10(14)5-2/h5,11,13,15H,2,4,6-9H2,1,3H3.
What are the key properties of 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one?
5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one has a molecular weight of 214.30 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one is sourced from PubChem (CID 87235347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).