2-methylpropyl 2-benzylicosanoate

C31H54O2 — CID 70480410

IUPAC2-methylpropyl 2-benzylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C31H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(31(32)33-27-28(2)3)26-29-23-20-19-21-24-29/h19-21,23-24,28,30H,4-18,22,25-27H2,1-3H3
InChIKeyJKNKMTFVUFRUAH-UHFFFAOYSA-N
MW458.77 g/mol
LogP9.70
Rot. Bonds22

About 2-methylpropyl 2-benzylicosanoate

2-methylpropyl 2-benzylicosanoate (PubChem CID 70480410) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 2-methylpropyl 2-benzylicosanoate.

Molecular Properties

Compound Name2-methylpropyl 2-benzylicosanoate
PubChem CID70480410
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name2-methylpropyl 2-benzylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C31H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(31(32)33-27-28(2)3)26-29-23-20-19-21-24-29/h19-21,23-24,28,30H,4-18,22,25-27H2,1-3H3
InChIKeyJKNKMTFVUFRUAH-UHFFFAOYSA-N
XLogP9.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-benzylicosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyldecyl 2-benzyloctanoate
CID 138503923
2-methylpropyl 2-benzylbutanoate
CID 163514703
benzyl 2-decyldodecanoate
CID 129279401
2-benzyldodecanoic acid
CID 14250629
benzyl 2-propyldecanoate
CID 175305414
2-methylpropyl 2-ethylnonanoate
CID 175297252
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
bis(2-ethylhexyl) 2-benzylhexanedioate
CID 140633299
benzyl 2-butylhexanoate
CID 175287311
3-phenylpropyl 2-heptylundecanoate
CID 129279131
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
4-phenylbutyl 2-heptylundecanoate
CID 129279311

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-benzylicosanoate?
The IUPAC name of 2-methylpropyl 2-benzylicosanoate (CID 70480410) is 2-methylpropyl 2-benzylicosanoate.
What is the SMILES notation for 2-methylpropyl 2-benzylicosanoate?
The canonical SMILES for 2-methylpropyl 2-benzylicosanoate is CCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-benzylicosanoate?
The InChIKey is JKNKMTFVUFRUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(31(32)33-27-28(2)3)26-29-23-20-19-21-24-29/h19-21,23-24,28,30H,4-18,22,25-27H2,1-3H3.
What are the key properties of 2-methylpropyl 2-benzylicosanoate?
2-methylpropyl 2-benzylicosanoate has a molecular weight of 458.77 g/mol, XLogP of 9.70, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-benzylicosanoate is sourced from PubChem (CID 70480410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).