methyl (2R)-2-acetyloxyhenicosanoate

C24H46O4 — CID 163024234

IUPACmethyl (2R)-2-acetyloxyhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24(26)27-3)28-22(2)25/h23H,4-21H2,1-3H3/t23-/m1/s1
InChIKeyVFOQFRUZYWWDLL-HSZRJFAPSA-N
MW398.63 g/mol
LogP7.13
Rot. Bonds20

About methyl (2R)-2-acetyloxyhenicosanoate

methyl (2R)-2-acetyloxyhenicosanoate (PubChem CID 163024234) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is methyl (2R)-2-acetyloxyhenicosanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetyloxyhenicosanoate
PubChem CID163024234
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namemethyl (2R)-2-acetyloxyhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24(26)27-3)28-22(2)25/h23H,4-21H2,1-3H3/t23-/m1/s1
InChIKeyVFOQFRUZYWWDLL-HSZRJFAPSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl Myristate
CID 8042
Tricaprylin
CID 10850
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Tricaprin
CID 69310
Tripalmitin
CID 11147
Trilaurin
CID 10851
Tristearin
CID 11146
Triheptanoin
CID 69286
Glyceryl Tribehenate
CID 62726
Glycol Distearate
CID 61174
Trimyristin
CID 11148

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetyloxyhenicosanoate?
The IUPAC name of methyl (2R)-2-acetyloxyhenicosanoate (CID 163024234) is methyl (2R)-2-acetyloxyhenicosanoate.
What is the SMILES notation for methyl (2R)-2-acetyloxyhenicosanoate?
The canonical SMILES for methyl (2R)-2-acetyloxyhenicosanoate is CCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2R)-2-acetyloxyhenicosanoate?
The InChIKey is VFOQFRUZYWWDLL-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24(26)27-3)28-22(2)25/h23H,4-21H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl (2R)-2-acetyloxyhenicosanoate?
methyl (2R)-2-acetyloxyhenicosanoate has a molecular weight of 398.63 g/mol, XLogP of 7.13, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetyloxyhenicosanoate is sourced from PubChem (CID 163024234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).