methyl (5R)-5-methoxypentacosanoate

C27H54O3 — CID 162867002

IUPACmethyl (5R)-5-methoxypentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C27H54O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29-2)24-22-25-27(28)30-3/h26H,4-25H2,1-3H3/t26-/m1/s1
InChIKeyIUIDIGGPIZPHHH-AREMUKBSSA-N
MW426.73 g/mol
LogP8.78
Rot. Bonds24

About methyl (5R)-5-methoxypentacosanoate

methyl (5R)-5-methoxypentacosanoate (PubChem CID 162867002) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is methyl (5R)-5-methoxypentacosanoate.

Molecular Properties

Compound Namemethyl (5R)-5-methoxypentacosanoate
PubChem CID162867002
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Namemethyl (5R)-5-methoxypentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C27H54O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29-2)24-22-25-27(28)30-3/h26H,4-25H2,1-3H3/t26-/m1/s1
InChIKeyIUIDIGGPIZPHHH-AREMUKBSSA-N
XLogP8.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.78
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-methoxypentacosanoate?
The IUPAC name of methyl (5R)-5-methoxypentacosanoate (CID 162867002) is methyl (5R)-5-methoxypentacosanoate.
What is the SMILES notation for methyl (5R)-5-methoxypentacosanoate?
The canonical SMILES for methyl (5R)-5-methoxypentacosanoate is CCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC.
What is the InChIKey of methyl (5R)-5-methoxypentacosanoate?
The InChIKey is IUIDIGGPIZPHHH-AREMUKBSSA-N. The full InChI is InChI=1S/C27H54O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29-2)24-22-25-27(28)30-3/h26H,4-25H2,1-3H3/t26-/m1/s1.
What are the key properties of methyl (5R)-5-methoxypentacosanoate?
methyl (5R)-5-methoxypentacosanoate has a molecular weight of 426.73 g/mol, XLogP of 8.78, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-methoxypentacosanoate is sourced from PubChem (CID 162867002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).