methyl (5R)-5-methoxyheptacosanoate

C29H58O3 — CID 162979714

IUPACmethyl (5R)-5-methoxyheptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C29H58O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31-2)26-24-27-29(30)32-3/h28H,4-27H2,1-3H3/t28-/m1/s1
InChIKeyPIDCSERXMGVCPM-MUUNZHRXSA-N
MW454.78 g/mol
LogP9.56
Rot. Bonds26

About methyl (5R)-5-methoxyheptacosanoate

methyl (5R)-5-methoxyheptacosanoate (PubChem CID 162979714) has the molecular formula C29H58O3 and a molecular weight of 454.78 g/mol. Its IUPAC name is methyl (5R)-5-methoxyheptacosanoate.

Molecular Properties

Compound Namemethyl (5R)-5-methoxyheptacosanoate
PubChem CID162979714
Molecular FormulaC29H58O3
Molecular Weight454.78 g/mol
Exact Mass454.44
IUPAC Namemethyl (5R)-5-methoxyheptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C29H58O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31-2)26-24-27-29(30)32-3/h28H,4-27H2,1-3H3/t28-/m1/s1
InChIKeyPIDCSERXMGVCPM-MUUNZHRXSA-N
XLogP9.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 59.56
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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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-methoxyheptacosanoate?
The IUPAC name of methyl (5R)-5-methoxyheptacosanoate (CID 162979714) is methyl (5R)-5-methoxyheptacosanoate.
What is the SMILES notation for methyl (5R)-5-methoxyheptacosanoate?
The canonical SMILES for methyl (5R)-5-methoxyheptacosanoate is CCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC.
What is the InChIKey of methyl (5R)-5-methoxyheptacosanoate?
The InChIKey is PIDCSERXMGVCPM-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H58O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31-2)26-24-27-29(30)32-3/h28H,4-27H2,1-3H3/t28-/m1/s1.
What are the key properties of methyl (5R)-5-methoxyheptacosanoate?
methyl (5R)-5-methoxyheptacosanoate has a molecular weight of 454.78 g/mol, XLogP of 9.56, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-methoxyheptacosanoate is sourced from PubChem (CID 162979714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).