benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate

C29H48O4 — CID 72773184

IUPACbenzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
SMILESCCCCCCCCCCCC(=O)CC(O)C(CCCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C29H48O4/c1-3-5-7-9-10-11-12-13-17-21-26(30)23-28(31)27(22-18-8-6-4-2)29(32)33-24-25-19-15-14-16-20-25/h14-16,19-20,27-28,31H,3-13,17-18,21-24H2,1-2H3
InChIKeyQYMYSLSVQOAFEJ-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.56
Rot. Bonds21

About benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate

benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate (PubChem CID 72773184) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate.

Molecular Properties

Compound Namebenzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
PubChem CID72773184
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Namebenzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
SMILESCCCCCCCCCCCC(=O)CC(O)C(CCCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C29H48O4/c1-3-5-7-9-10-11-12-13-17-21-26(30)23-28(31)27(22-18-8-6-4-2)29(32)33-24-25-19-15-14-16-20-25/h14-16,19-20,27-28,31H,3-13,17-18,21-24H2,1-2H3
InChIKeyQYMYSLSVQOAFEJ-UHFFFAOYSA-N
XLogP7.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-decyldodecanoate
CID 129279401
benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate
CID 174402203
5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
CID 161194537
benzyl 2-propyldecanoate
CID 175305414
benzyl 4-hydroxy-3-methoxynonanoate
CID 129308075
benzyl heptadecanoate
CID 522569
benzyl 12-methoxyoctadecanoate
CID 174381311
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate?
The IUPAC name of benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate (CID 72773184) is benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate.
What is the SMILES notation for benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate?
The canonical SMILES for benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate is CCCCCCCCCCCC(=O)CC(O)C(CCCCCC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate?
The InChIKey is QYMYSLSVQOAFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-3-5-7-9-10-11-12-13-17-21-26(30)23-28(31)27(22-18-8-6-4-2)29(32)33-24-25-19-15-14-16-20-25/h14-16,19-20,27-28,31H,3-13,17-18,21-24H2,1-2H3.
What are the key properties of benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate?
benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate has a molecular weight of 460.70 g/mol, XLogP of 7.56, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate is sourced from PubChem (CID 72773184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).