5-methyl-3-nonyloxolan-2-one

C14H26O2 — CID 143081065

IUPAC5-methyl-3-nonyloxolan-2-one
SMILESCCCCCCCCCC1CC(C)OC1=O
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-13-11-12(2)16-14(13)15/h12-13H,3-11H2,1-2H3
InChIKeyCEHWCDXYMDSGBS-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.08
Rot. Bonds8

About 5-methyl-3-nonyloxolan-2-one

5-methyl-3-nonyloxolan-2-one (PubChem CID 143081065) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 5-methyl-3-nonyloxolan-2-one.

Molecular Properties

Compound Name5-methyl-3-nonyloxolan-2-one
PubChem CID143081065
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name5-methyl-3-nonyloxolan-2-one
SMILESCCCCCCCCCC1CC(C)OC1=O
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-13-11-12(2)16-14(13)15/h12-13H,3-11H2,1-2H3
InChIKeyCEHWCDXYMDSGBS-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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 5-methyl-3-nonyloxolan-2-one?
The IUPAC name of 5-methyl-3-nonyloxolan-2-one (CID 143081065) is 5-methyl-3-nonyloxolan-2-one.
What is the SMILES notation for 5-methyl-3-nonyloxolan-2-one?
The canonical SMILES for 5-methyl-3-nonyloxolan-2-one is CCCCCCCCCC1CC(C)OC1=O.
What is the InChIKey of 5-methyl-3-nonyloxolan-2-one?
The InChIKey is CEHWCDXYMDSGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-13-11-12(2)16-14(13)15/h12-13H,3-11H2,1-2H3.
What are the key properties of 5-methyl-3-nonyloxolan-2-one?
5-methyl-3-nonyloxolan-2-one has a molecular weight of 226.36 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nonyloxolan-2-one is sourced from PubChem (CID 143081065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).