[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate

C49H96O4 — CID 23526474

IUPAC[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCCC(C)COC(=O)C(C)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(4)48(50)52-43-42-45(3)44-53-49(51)47(5)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h45-47H,6-44H2,1-5H3
InChIKeyCJQIKRRVTAMRQX-UHFFFAOYSA-N
MW749.30 g/mol
LogP16.45
Rot. Bonds43

About [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate

[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate (PubChem CID 23526474) has the molecular formula C49H96O4 and a molecular weight of 749.30 g/mol. Its IUPAC name is [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate.

Molecular Properties

Compound Name[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
PubChem CID23526474
Molecular FormulaC49H96O4
Molecular Weight749.30 g/mol
Exact Mass748.73
IUPAC Name[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCCC(C)COC(=O)C(C)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(4)48(50)52-43-42-45(3)44-53-49(51)47(5)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h45-47H,6-44H2,1-5H3
InChIKeyCJQIKRRVTAMRQX-UHFFFAOYSA-N
XLogP16.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.30
LogP ≤ 516.45
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

2-methyloctyl 2-methylbutanoate
CID 135224852
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
5-methylhexyl 2-methylheptanoate
CID 18757740
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
CID 59149018
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
propyl 2-methylhexanoate
CID 15464658

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate?
The IUPAC name of [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate (CID 23526474) is [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate.
What is the SMILES notation for [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate?
The canonical SMILES for [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate is CCCCCCCCCCCCCCCCCCCC(C)C(=O)OCCC(C)COC(=O)C(C)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate?
The InChIKey is CJQIKRRVTAMRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(4)48(50)52-43-42-45(3)44-53-49(51)47(5)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h45-47H,6-44H2,1-5H3.
What are the key properties of [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate?
[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate has a molecular weight of 749.30 g/mol, XLogP of 16.45, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate is sourced from PubChem (CID 23526474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).