methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate

C21H40O4 — CID 175456370

IUPACmethyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate
SMILESCCCCCCC(O)CC1CCOC1CCCCCCCC(=O)OC
InChIInChI=1S/C21H40O4/c1-3-4-5-9-12-19(22)17-18-15-16-25-20(18)13-10-7-6-8-11-14-21(23)24-2/h18-20,22H,3-17H2,1-2H3
InChIKeyFOBJNKRJSREGLM-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.02
Rot. Bonds15

About methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate

methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate (PubChem CID 175456370) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate
PubChem CID175456370
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namemethyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate
SMILESCCCCCCC(O)CC1CCOC1CCCCCCCC(=O)OC
InChIInChI=1S/C21H40O4/c1-3-4-5-9-12-19(22)17-18-15-16-25-20(18)13-10-7-6-8-11-14-21(23)24-2/h18-20,22H,3-17H2,1-2H3
InChIKeyFOBJNKRJSREGLM-UHFFFAOYSA-N
XLogP5.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)aziridin-2-yl]octanoate
CID 85152466
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate
CID 76853342
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 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate?
The IUPAC name of methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate (CID 175456370) is methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate.
What is the SMILES notation for methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate?
The canonical SMILES for methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate is CCCCCCC(O)CC1CCOC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate?
The InChIKey is FOBJNKRJSREGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-4-5-9-12-19(22)17-18-15-16-25-20(18)13-10-7-6-8-11-14-21(23)24-2/h18-20,22H,3-17H2,1-2H3.
What are the key properties of methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate?
methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate has a molecular weight of 356.55 g/mol, XLogP of 5.02, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate is sourced from PubChem (CID 175456370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).