2-[4-(oxan-2-yloxy)butyl]decanoic acid

C19H36O4 — CID 177221724

IUPAC2-[4-(oxan-2-yloxy)butyl]decanoic acid
SMILESCCCCCCCCC(CCCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C19H36O4/c1-2-3-4-5-6-7-12-17(19(20)21)13-8-10-15-22-18-14-9-11-16-23-18/h17-18H,2-16H2,1H3,(H,20,21)
InChIKeyVXHDKOUVPACJPP-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.15
Rot. Bonds14

About 2-[4-(oxan-2-yloxy)butyl]decanoic acid

2-[4-(oxan-2-yloxy)butyl]decanoic acid (PubChem CID 177221724) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-[4-(oxan-2-yloxy)butyl]decanoic acid.

Molecular Properties

Compound Name2-[4-(oxan-2-yloxy)butyl]decanoic acid
PubChem CID177221724
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-[4-(oxan-2-yloxy)butyl]decanoic acid
SMILESCCCCCCCCC(CCCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C19H36O4/c1-2-3-4-5-6-7-12-17(19(20)21)13-8-10-15-22-18-14-9-11-16-23-18/h17-18H,2-16H2,1H3,(H,20,21)
InChIKeyVXHDKOUVPACJPP-UHFFFAOYSA-N
XLogP5.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(oxan-2-yloxy)butyl]decanoic acid 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

2-octacosoxyoxane
CID 11214102
6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate
CID 171652278
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-(10-bromotetradecoxy)oxane
CID 23365986
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
(5R)-7-octyl-1-[(2R)-oxan-2-yl]oxypentadecan-5-ol
CID 125494842
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-(6-methylheptoxy)oxane
CID 139685112
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate
CID 118168910
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-heptadec-13-ynoxyoxane
CID 11099777

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-yloxy)butyl]decanoic acid?
The IUPAC name of 2-[4-(oxan-2-yloxy)butyl]decanoic acid (CID 177221724) is 2-[4-(oxan-2-yloxy)butyl]decanoic acid.
What is the SMILES notation for 2-[4-(oxan-2-yloxy)butyl]decanoic acid?
The canonical SMILES for 2-[4-(oxan-2-yloxy)butyl]decanoic acid is CCCCCCCCC(CCCCOC1CCCCO1)C(=O)O.
What is the InChIKey of 2-[4-(oxan-2-yloxy)butyl]decanoic acid?
The InChIKey is VXHDKOUVPACJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-2-3-4-5-6-7-12-17(19(20)21)13-8-10-15-22-18-14-9-11-16-23-18/h17-18H,2-16H2,1H3,(H,20,21).
What are the key properties of 2-[4-(oxan-2-yloxy)butyl]decanoic acid?
2-[4-(oxan-2-yloxy)butyl]decanoic acid has a molecular weight of 328.49 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-yloxy)butyl]decanoic acid is sourced from PubChem (CID 177221724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).