methyl (5R)-5-methoxyoctacosanoate

C30H60O3 — CID 163034919

IUPACmethyl (5R)-5-methoxyoctacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C30H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32-2)27-25-28-30(31)33-3/h29H,4-28H2,1-3H3/t29-/m1/s1
InChIKeyCFIIJMQMXAOFAR-GDLZYMKVSA-N
MW468.81 g/mol
LogP9.95
Rot. Bonds27

About methyl (5R)-5-methoxyoctacosanoate

methyl (5R)-5-methoxyoctacosanoate (PubChem CID 163034919) has the molecular formula C30H60O3 and a molecular weight of 468.81 g/mol. Its IUPAC name is methyl (5R)-5-methoxyoctacosanoate.

Molecular Properties

Compound Namemethyl (5R)-5-methoxyoctacosanoate
PubChem CID163034919
Molecular FormulaC30H60O3
Molecular Weight468.81 g/mol
Exact Mass468.45
IUPAC Namemethyl (5R)-5-methoxyoctacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C30H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32-2)27-25-28-30(31)33-3/h29H,4-28H2,1-3H3/t29-/m1/s1
InChIKeyCFIIJMQMXAOFAR-GDLZYMKVSA-N
XLogP9.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl Myristate
CID 8042
Isopropyl Palmitate
CID 8907
5-Hexadecanolide
CID 110976
Methyl 5-hydroxydecanoate
CID 14029718
Isopropyl Stearate
CID 8162
Isopropyl Behenate
CID 3015300
Ethyl 5-acetoxyoctanoate
CID 118225
Isopropyl Arachidate
CID 3015298
Ethyl 5-hydroxydecanoate
CID 13580494
Tetrahydro-6-pentadecyl-2H-pyran-2-one
CID 526795
delta-Octadecalactone
CID 518573
Tetradecyleicosyl Stearate
CID 22287983

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-methoxyoctacosanoate?
The IUPAC name of methyl (5R)-5-methoxyoctacosanoate (CID 163034919) is methyl (5R)-5-methoxyoctacosanoate.
What is the SMILES notation for methyl (5R)-5-methoxyoctacosanoate?
The canonical SMILES for methyl (5R)-5-methoxyoctacosanoate is CCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC.
What is the InChIKey of methyl (5R)-5-methoxyoctacosanoate?
The InChIKey is CFIIJMQMXAOFAR-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32-2)27-25-28-30(31)33-3/h29H,4-28H2,1-3H3/t29-/m1/s1.
What are the key properties of methyl (5R)-5-methoxyoctacosanoate?
methyl (5R)-5-methoxyoctacosanoate has a molecular weight of 468.81 g/mol, XLogP of 9.95, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-methoxyoctacosanoate is sourced from PubChem (CID 163034919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).