methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate

C21H40O6 — CID 100958319

IUPACmethyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate
SMILESCCCCCC(OCCO)C1CC(O)C(CCCCCCCC(=O)OC)O1
InChIInChI=1S/C21H40O6/c1-3-4-8-12-19(26-15-14-22)20-16-17(23)18(27-20)11-9-6-5-7-10-13-21(24)25-2/h17-20,22-23H,3-16H2,1-2H3
InChIKeyRVRFVGAYCWMZPI-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.37
Rot. Bonds16

About methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate

methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate (PubChem CID 100958319) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate
PubChem CID100958319
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Namemethyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate
SMILESCCCCCC(OCCO)C1CC(O)C(CCCCCCCC(=O)OC)O1
InChIInChI=1S/C21H40O6/c1-3-4-8-12-19(26-15-14-22)20-16-17(23)18(27-20)11-9-6-5-7-10-13-21(24)25-2/h17-20,22-23H,3-16H2,1-2H3
InChIKeyRVRFVGAYCWMZPI-UHFFFAOYSA-N
XLogP3.37
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
CID 11221640
methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate
CID 71426133
methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate
CID 91121807
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
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 13-(3-pentyloxiran-2-yl)-5-trimethylsilyloxytridecanoate
CID 91696955
methyl 7,8-dichlorohexadecanoate
CID 14550263

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate?
The IUPAC name of methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate (CID 100958319) is methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate.
What is the SMILES notation for methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate?
The canonical SMILES for methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate is CCCCCC(OCCO)C1CC(O)C(CCCCCCCC(=O)OC)O1.
What is the InChIKey of methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate?
The InChIKey is RVRFVGAYCWMZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6/c1-3-4-8-12-19(26-15-14-22)20-16-17(23)18(27-20)11-9-6-5-7-10-13-21(24)25-2/h17-20,22-23H,3-16H2,1-2H3.
What are the key properties of methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate?
methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate has a molecular weight of 388.55 g/mol, XLogP of 3.37, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate is sourced from PubChem (CID 100958319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).