4-(2-oxooctyl)oxolan-2-one

C12H20O3 — CID 10703763

IUPAC4-(2-oxooctyl)oxolan-2-one
SMILESCCCCCCC(=O)CC1COC(=O)C1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-11(13)7-10-8-12(14)15-9-10/h10H,2-9H2,1H3
InChIKeyYGKYWARXFZSJGF-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds7

About 4-(2-oxooctyl)oxolan-2-one

4-(2-oxooctyl)oxolan-2-one (PubChem CID 10703763) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(2-oxooctyl)oxolan-2-one.

Molecular Properties

Compound Name4-(2-oxooctyl)oxolan-2-one
PubChem CID10703763
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-(2-oxooctyl)oxolan-2-one
SMILESCCCCCCC(=O)CC1COC(=O)C1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-11(13)7-10-8-12(14)15-9-10/h10H,2-9H2,1H3
InChIKeyYGKYWARXFZSJGF-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.48
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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Related Compounds

1,9-bis(5-oxooxolan-3-yl)nonane-3,7-dione
CID 23431265
1-cyclopentylundecan-2-one
CID 114966416
1-cyclopentylheptadecan-2-one
CID 142770613
1-cyclohexylnonan-2-one
CID 22768059
2-(5-oxooxolan-3-yl)acetyl chloride
CID 119098756
4-(2,3-dimethylbut-2-enyl)oxolan-2-one
CID 544000
1-piperidin-4-ylundecan-2-one
CID 116559812
3-(2-chloroethyl)-4-(2-oxodecyl)-1,3-oxazolidin-2-one
CID 11507750
1-(8-azabicyclo[3.2.1]octan-3-yl)octan-2-one
CID 116588352
1-(8-azabicyclo[3.2.1]octan-3-yl)dodecan-2-one
CID 116588294
1-(8-azabicyclo[3.2.1]octan-3-yl)decan-2-one
CID 116588219
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxooctyl)oxolan-2-one?
The IUPAC name of 4-(2-oxooctyl)oxolan-2-one (CID 10703763) is 4-(2-oxooctyl)oxolan-2-one.
What is the SMILES notation for 4-(2-oxooctyl)oxolan-2-one?
The canonical SMILES for 4-(2-oxooctyl)oxolan-2-one is CCCCCCC(=O)CC1COC(=O)C1.
What is the InChIKey of 4-(2-oxooctyl)oxolan-2-one?
The InChIKey is YGKYWARXFZSJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-11(13)7-10-8-12(14)15-9-10/h10H,2-9H2,1H3.
What are the key properties of 4-(2-oxooctyl)oxolan-2-one?
4-(2-oxooctyl)oxolan-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxooctyl)oxolan-2-one is sourced from PubChem (CID 10703763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).