methyl (5R)-5-methoxyhexacosanoate

C28H56O3 — CID 163037280

IUPACmethyl (5R)-5-methoxyhexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C28H56O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30-2)25-23-26-28(29)31-3/h27H,4-26H2,1-3H3/t27-/m1/s1
InChIKeyOXCCNKAMFREXQS-HHHXNRCGSA-N
MW440.75 g/mol
LogP9.17
Rot. Bonds25

About methyl (5R)-5-methoxyhexacosanoate

methyl (5R)-5-methoxyhexacosanoate (PubChem CID 163037280) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is methyl (5R)-5-methoxyhexacosanoate.

Molecular Properties

Compound Namemethyl (5R)-5-methoxyhexacosanoate
PubChem CID163037280
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Namemethyl (5R)-5-methoxyhexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C28H56O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30-2)25-23-26-28(29)31-3/h27H,4-26H2,1-3H3/t27-/m1/s1
InChIKeyOXCCNKAMFREXQS-HHHXNRCGSA-N
XLogP9.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 59.17
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-methoxyhexacosanoate?
The IUPAC name of methyl (5R)-5-methoxyhexacosanoate (CID 163037280) is methyl (5R)-5-methoxyhexacosanoate.
What is the SMILES notation for methyl (5R)-5-methoxyhexacosanoate?
The canonical SMILES for methyl (5R)-5-methoxyhexacosanoate is CCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC.
What is the InChIKey of methyl (5R)-5-methoxyhexacosanoate?
The InChIKey is OXCCNKAMFREXQS-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H56O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30-2)25-23-26-28(29)31-3/h27H,4-26H2,1-3H3/t27-/m1/s1.
What are the key properties of methyl (5R)-5-methoxyhexacosanoate?
methyl (5R)-5-methoxyhexacosanoate has a molecular weight of 440.75 g/mol, XLogP of 9.17, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-methoxyhexacosanoate is sourced from PubChem (CID 163037280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).