methyl (5R)-5-methoxynonacosanoate

C31H62O3 — CID 162879608

IUPACmethyl (5R)-5-methoxynonacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C31H62O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(33-2)28-26-29-31(32)34-3/h30H,4-29H2,1-3H3/t30-/m1/s1
InChIKeySGIYSLQIHDWJGE-SSEXGKCCSA-N
MW482.83 g/mol
LogP10.34
Rot. Bonds28

About methyl (5R)-5-methoxynonacosanoate

methyl (5R)-5-methoxynonacosanoate (PubChem CID 162879608) has the molecular formula C31H62O3 and a molecular weight of 482.83 g/mol. Its IUPAC name is methyl (5R)-5-methoxynonacosanoate.

Molecular Properties

Compound Namemethyl (5R)-5-methoxynonacosanoate
PubChem CID162879608
Molecular FormulaC31H62O3
Molecular Weight482.83 g/mol
Exact Mass482.47
IUPAC Namemethyl (5R)-5-methoxynonacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC
InChIInChI=1S/C31H62O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(33-2)28-26-29-31(32)34-3/h30H,4-29H2,1-3H3/t30-/m1/s1
InChIKeySGIYSLQIHDWJGE-SSEXGKCCSA-N
XLogP10.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.83
LogP ≤ 510.34
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-methoxynonacosanoate?
The IUPAC name of methyl (5R)-5-methoxynonacosanoate (CID 162879608) is methyl (5R)-5-methoxynonacosanoate.
What is the SMILES notation for methyl (5R)-5-methoxynonacosanoate?
The canonical SMILES for methyl (5R)-5-methoxynonacosanoate is CCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC.
What is the InChIKey of methyl (5R)-5-methoxynonacosanoate?
The InChIKey is SGIYSLQIHDWJGE-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H62O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(33-2)28-26-29-31(32)34-3/h30H,4-29H2,1-3H3/t30-/m1/s1.
What are the key properties of methyl (5R)-5-methoxynonacosanoate?
methyl (5R)-5-methoxynonacosanoate has a molecular weight of 482.83 g/mol, XLogP of 10.34, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-methoxynonacosanoate is sourced from PubChem (CID 162879608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).