methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate

C23H43NO4 — CID 76853342

IUPACmethyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate
SMILESCCCCCCC(O)CC1C(CCC)=NOC1CCCCCCCC(=O)OC
InChIInChI=1S/C23H43NO4/c1-4-6-7-11-15-19(25)18-20-21(14-5-2)24-28-22(20)16-12-9-8-10-13-17-23(26)27-3/h19-20,22,25H,4-18H2,1-3H3
InChIKeyKARMEZUHQBQJLS-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.78
Rot. Bonds17

About methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate

methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate (PubChem CID 76853342) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate
PubChem CID76853342
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Namemethyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate
SMILESCCCCCCC(O)CC1C(CCC)=NOC1CCCCCCCC(=O)OC
InChIInChI=1S/C23H43NO4/c1-4-6-7-11-15-19(25)18-20-21(14-5-2)24-28-22(20)16-12-9-8-10-13-17-23(26)27-3/h19-20,22,25H,4-18H2,1-3H3
InChIKeyKARMEZUHQBQJLS-UHFFFAOYSA-N
XLogP5.78
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate 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

methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate
CID 175456370
methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate
CID 85152466
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate?
The IUPAC name of methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate (CID 76853342) is methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate.
What is the SMILES notation for methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate?
The canonical SMILES for methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate is CCCCCCC(O)CC1C(CCC)=NOC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate?
The InChIKey is KARMEZUHQBQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-4-6-7-11-15-19(25)18-20-21(14-5-2)24-28-22(20)16-12-9-8-10-13-17-23(26)27-3/h19-20,22,25H,4-18H2,1-3H3.
What are the key properties of methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate?
methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate has a molecular weight of 397.60 g/mol, XLogP of 5.78, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate is sourced from PubChem (CID 76853342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).