5-(6-methyl-7-oxooctyl)oxolan-2-one

C13H22O3 — CID 171120410

IUPAC5-(6-methyl-7-oxooctyl)oxolan-2-one
SMILESCC(=O)C(C)CCCCCC1CCC(=O)O1
InChIInChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h10,12H,3-9H2,1-2H3
InChIKeyJCBVCOYNLDBRIC-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.87
Rot. Bonds7

About 5-(6-methyl-7-oxooctyl)oxolan-2-one

5-(6-methyl-7-oxooctyl)oxolan-2-one (PubChem CID 171120410) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-(6-methyl-7-oxooctyl)oxolan-2-one.

Molecular Properties

Compound Name5-(6-methyl-7-oxooctyl)oxolan-2-one
PubChem CID171120410
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name5-(6-methyl-7-oxooctyl)oxolan-2-one
SMILESCC(=O)C(C)CCCCCC1CCC(=O)O1
InChIInChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h10,12H,3-9H2,1-2H3
InChIKeyJCBVCOYNLDBRIC-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
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 5-(6-methyl-7-oxooctyl)oxolan-2-one?
The IUPAC name of 5-(6-methyl-7-oxooctyl)oxolan-2-one (CID 171120410) is 5-(6-methyl-7-oxooctyl)oxolan-2-one.
What is the SMILES notation for 5-(6-methyl-7-oxooctyl)oxolan-2-one?
The canonical SMILES for 5-(6-methyl-7-oxooctyl)oxolan-2-one is CC(=O)C(C)CCCCCC1CCC(=O)O1.
What is the InChIKey of 5-(6-methyl-7-oxooctyl)oxolan-2-one?
The InChIKey is JCBVCOYNLDBRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 5-(6-methyl-7-oxooctyl)oxolan-2-one?
5-(6-methyl-7-oxooctyl)oxolan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methyl-7-oxooctyl)oxolan-2-one is sourced from PubChem (CID 171120410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).