4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one

C14H26O3 — CID 87235366

IUPAC4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one
SMILESC=CC(=O)C(O)C(CO)(CCC)CC(C)CC
InChIInChI=1S/C14H26O3/c1-5-8-14(10-15,9-11(4)6-2)13(17)12(16)7-3/h7,11,13,15,17H,3,5-6,8-10H2,1-2,4H3
InChIKeyOIJSCNDFECGQAO-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.32
Rot. Bonds9

About 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one

4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one (PubChem CID 87235366) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one
PubChem CID87235366
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one
SMILESC=CC(=O)C(O)C(CO)(CCC)CC(C)CC
InChIInChI=1S/C14H26O3/c1-5-8-14(10-15,9-11(4)6-2)13(17)12(16)7-3/h7,11,13,15,17H,3,5-6,8-10H2,1-2,4H3
InChIKeyOIJSCNDFECGQAO-UHFFFAOYSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.32
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 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one?
The IUPAC name of 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one (CID 87235366) is 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one.
What is the SMILES notation for 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one?
The canonical SMILES for 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one is C=CC(=O)C(O)C(CO)(CCC)CC(C)CC.
What is the InChIKey of 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one?
The InChIKey is OIJSCNDFECGQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-8-14(10-15,9-11(4)6-2)13(17)12(16)7-3/h7,11,13,15,17H,3,5-6,8-10H2,1-2,4H3.
What are the key properties of 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one?
4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one has a molecular weight of 242.36 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one is sourced from PubChem (CID 87235366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).