hexyl 3-(oxolan-2-yl)propanoate

C13H24O3 — CID 78876896

IUPAChexyl 3-(oxolan-2-yl)propanoate
SMILESCCCCCCOC(=O)CCC1CCCO1
InChIInChI=1S/C13H24O3/c1-2-3-4-5-10-16-13(14)9-8-12-7-6-11-15-12/h12H,2-11H2,1H3
InChIKeyBGFMOQXOJTWSOR-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.07
Rot. Bonds8

About hexyl 3-(oxolan-2-yl)propanoate

hexyl 3-(oxolan-2-yl)propanoate (PubChem CID 78876896) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is hexyl 3-(oxolan-2-yl)propanoate.

Molecular Properties

Compound Namehexyl 3-(oxolan-2-yl)propanoate
PubChem CID78876896
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namehexyl 3-(oxolan-2-yl)propanoate
SMILESCCCCCCOC(=O)CCC1CCCO1
InChIInChI=1S/C13H24O3/c1-2-3-4-5-10-16-13(14)9-8-12-7-6-11-15-12/h12H,2-11H2,1H3
InChIKeyBGFMOQXOJTWSOR-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexyl 3-(oxolan-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2R)-oxolan-2-yl]propyl nonanoate
CID 98549345
3-[(2S)-oxolan-2-yl]propyl octanoate
CID 98092335
1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695857
1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695874
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
propyl 4-(oxan-2-yl)butanoate
CID 142409064
3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate
CID 78863605
hexyl oxan-2-ylmethyl carbonate
CID 67045710
2-hexyloxolane;oxolane
CID 173130151
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
2-tetradecyloxolane
CID 10683364

Frequently Asked Questions

What is the IUPAC name of hexyl 3-(oxolan-2-yl)propanoate?
The IUPAC name of hexyl 3-(oxolan-2-yl)propanoate (CID 78876896) is hexyl 3-(oxolan-2-yl)propanoate.
What is the SMILES notation for hexyl 3-(oxolan-2-yl)propanoate?
The canonical SMILES for hexyl 3-(oxolan-2-yl)propanoate is CCCCCCOC(=O)CCC1CCCO1.
What is the InChIKey of hexyl 3-(oxolan-2-yl)propanoate?
The InChIKey is BGFMOQXOJTWSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-2-3-4-5-10-16-13(14)9-8-12-7-6-11-15-12/h12H,2-11H2,1H3.
What are the key properties of hexyl 3-(oxolan-2-yl)propanoate?
hexyl 3-(oxolan-2-yl)propanoate has a molecular weight of 228.33 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(oxolan-2-yl)propanoate is sourced from PubChem (CID 78876896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).