benzyl 12-methoxyoctadecanoate

C26H44O3 — CID 174381311

IUPACbenzyl 12-methoxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)OC
InChIInChI=1S/C26H44O3/c1-3-4-5-15-20-25(28-2)21-16-10-8-6-7-9-11-17-22-26(27)29-23-24-18-13-12-14-19-24/h12-14,18-19,25H,3-11,15-17,20-23H2,1-2H3
InChIKeyBUAQYPFKQCKQTC-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.62
Rot. Bonds19

About benzyl 12-methoxyoctadecanoate

benzyl 12-methoxyoctadecanoate (PubChem CID 174381311) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is benzyl 12-methoxyoctadecanoate.

Molecular Properties

Compound Namebenzyl 12-methoxyoctadecanoate
PubChem CID174381311
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Namebenzyl 12-methoxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)OC
InChIInChI=1S/C26H44O3/c1-3-4-5-15-20-25(28-2)21-16-10-8-6-7-9-11-17-22-26(27)29-23-24-18-13-12-14-19-24/h12-14,18-19,25H,3-11,15-17,20-23H2,1-2H3
InChIKeyBUAQYPFKQCKQTC-UHFFFAOYSA-N
XLogP7.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.62
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

benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 6-hydroxydecanoate
CID 154601453
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
benzyl 4-propan-2-yloctadecanoate
CID 174779566
1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
benzyl 4-hydroxy-3-methoxynonanoate
CID 129308075
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate
CID 118371395

Frequently Asked Questions

What is the IUPAC name of benzyl 12-methoxyoctadecanoate?
The IUPAC name of benzyl 12-methoxyoctadecanoate (CID 174381311) is benzyl 12-methoxyoctadecanoate.
What is the SMILES notation for benzyl 12-methoxyoctadecanoate?
The canonical SMILES for benzyl 12-methoxyoctadecanoate is CCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl 12-methoxyoctadecanoate?
The InChIKey is BUAQYPFKQCKQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-3-4-5-15-20-25(28-2)21-16-10-8-6-7-9-11-17-22-26(27)29-23-24-18-13-12-14-19-24/h12-14,18-19,25H,3-11,15-17,20-23H2,1-2H3.
What are the key properties of benzyl 12-methoxyoctadecanoate?
benzyl 12-methoxyoctadecanoate has a molecular weight of 404.64 g/mol, XLogP of 7.62, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-methoxyoctadecanoate is sourced from PubChem (CID 174381311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).