6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one

C16H30O3 — CID 10423283

IUPAC6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one
SMILESCCCCCCCCCC1(CO)CCC(C)C(=O)O1
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3
InChIKeyOEXPVULGTKWKEH-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.83
Rot. Bonds9

About 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one

6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one (PubChem CID 10423283) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one
PubChem CID10423283
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one
SMILESCCCCCCCCCC1(CO)CCC(C)C(=O)O1
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3
InChIKeyOEXPVULGTKWKEH-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one?
The IUPAC name of 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one (CID 10423283) is 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one.
What is the SMILES notation for 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one?
The canonical SMILES for 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one is CCCCCCCCCC1(CO)CCC(C)C(=O)O1.
What is the InChIKey of 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one?
The InChIKey is OEXPVULGTKWKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one?
6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one has a molecular weight of 270.41 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one is sourced from PubChem (CID 10423283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).