2-methyldecyl 2-benzyloctanoate

C26H44O2 — CID 138503923

IUPAC2-methyldecyl 2-benzyloctanoate
SMILESCCCCCCCCC(C)COC(=O)C(CCCCCC)Cc1ccccc1
InChIInChI=1S/C26H44O2/c1-4-6-8-10-11-13-17-23(3)22-28-26(27)25(20-16-9-7-5-2)21-24-18-14-12-15-19-24/h12,14-15,18-19,23,25H,4-11,13,16-17,20-22H2,1-3H3
InChIKeyIGDRPEGQVUSUGN-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.75
Rot. Bonds17

About 2-methyldecyl 2-benzyloctanoate

2-methyldecyl 2-benzyloctanoate (PubChem CID 138503923) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 2-methyldecyl 2-benzyloctanoate.

Molecular Properties

Compound Name2-methyldecyl 2-benzyloctanoate
PubChem CID138503923
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name2-methyldecyl 2-benzyloctanoate
SMILESCCCCCCCCC(C)COC(=O)C(CCCCCC)Cc1ccccc1
InChIInChI=1S/C26H44O2/c1-4-6-8-10-11-13-17-23(3)22-28-26(27)25(20-16-9-7-5-2)21-24-18-14-12-15-19-24/h12,14-15,18-19,23,25H,4-11,13,16-17,20-22H2,1-3H3
InChIKeyIGDRPEGQVUSUGN-UHFFFAOYSA-N
XLogP7.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-benzylicosanoate
CID 70480410
benzyl 2-decyldodecanoate
CID 129279401
2-benzyldodecanoic acid
CID 14250629
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
benzyl 2-propyldecanoate
CID 175305414
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
2-methylnonyl 9-phenylnonanoate
CID 153439717
benzyl 2,5-dimethyltetradecanoate
CID 177381525
bis(2-ethylhexyl) 2-benzylhexanedioate
CID 140633299
benzyl 2-butylhexanoate
CID 175287311
3-phenylpropyl 2-heptylundecanoate
CID 129279131
ethane;2-methylheptylbenzene
CID 142204161

Frequently Asked Questions

What is the IUPAC name of 2-methyldecyl 2-benzyloctanoate?
The IUPAC name of 2-methyldecyl 2-benzyloctanoate (CID 138503923) is 2-methyldecyl 2-benzyloctanoate.
What is the SMILES notation for 2-methyldecyl 2-benzyloctanoate?
The canonical SMILES for 2-methyldecyl 2-benzyloctanoate is CCCCCCCCC(C)COC(=O)C(CCCCCC)Cc1ccccc1.
What is the InChIKey of 2-methyldecyl 2-benzyloctanoate?
The InChIKey is IGDRPEGQVUSUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-4-6-8-10-11-13-17-23(3)22-28-26(27)25(20-16-9-7-5-2)21-24-18-14-12-15-19-24/h12,14-15,18-19,23,25H,4-11,13,16-17,20-22H2,1-3H3.
What are the key properties of 2-methyldecyl 2-benzyloctanoate?
2-methyldecyl 2-benzyloctanoate has a molecular weight of 388.64 g/mol, XLogP of 7.75, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldecyl 2-benzyloctanoate is sourced from PubChem (CID 138503923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).