6-nonyloxan-2-one

C14H26O2 — CID 520296

IUPAC6-nonyloxan-2-one
SMILESCCCCCCCCCC1CCCC(=O)O1
InChIInChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3
InChIKeySKQYTJLYRIFFCO-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.22
Rot. Bonds8

About 6-nonyloxan-2-one

6-nonyloxan-2-one (PubChem CID 520296) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 6-nonyloxan-2-one.

Molecular Properties

Compound Name6-nonyloxan-2-one
PubChem CID520296
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name6-nonyloxan-2-one
SMILESCCCCCCCCCC1CCCC(=O)O1
InChIInChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3
InChIKeySKQYTJLYRIFFCO-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-nonyloxan-2-one?
The IUPAC name of 6-nonyloxan-2-one (CID 520296) is 6-nonyloxan-2-one.
What is the SMILES notation for 6-nonyloxan-2-one?
The canonical SMILES for 6-nonyloxan-2-one is CCCCCCCCCC1CCCC(=O)O1.
What is the InChIKey of 6-nonyloxan-2-one?
The InChIKey is SKQYTJLYRIFFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3.
What are the key properties of 6-nonyloxan-2-one?
6-nonyloxan-2-one has a molecular weight of 226.36 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nonyloxan-2-one is sourced from PubChem (CID 520296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).