benzyl 2,5-dimethyltetradecanoate

C23H38O2 — CID 177381525

IUPACbenzyl 2,5-dimethyltetradecanoate
SMILESCCCCCCCCCC(C)CCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H38O2/c1-4-5-6-7-8-9-11-14-20(2)17-18-21(3)23(24)25-19-22-15-12-10-13-16-22/h10,12-13,15-16,20-21H,4-9,11,14,17-19H2,1-3H3
InChIKeyAXGLDNGARFHXLJ-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.92
Rot. Bonds14

About benzyl 2,5-dimethyltetradecanoate

benzyl 2,5-dimethyltetradecanoate (PubChem CID 177381525) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is benzyl 2,5-dimethyltetradecanoate.

Molecular Properties

Compound Namebenzyl 2,5-dimethyltetradecanoate
PubChem CID177381525
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Namebenzyl 2,5-dimethyltetradecanoate
SMILESCCCCCCCCCC(C)CCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H38O2/c1-4-5-6-7-8-9-11-14-20(2)17-18-21(3)23(24)25-19-22-15-12-10-13-16-22/h10,12-13,15-16,20-21H,4-9,11,14,17-19H2,1-3H3
InChIKeyAXGLDNGARFHXLJ-UHFFFAOYSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.92
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

benzyl 2-decyldodecanoate
CID 129279401
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CID 101265644
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-propyldecanoate
CID 175305414
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
benzyl 2-phenylheptanoate
CID 175026183
2-methyldecyl 2-benzyloctanoate
CID 138503923
benzyl 2-hydroxydodecyl carbonate
CID 139815173
benzyl 2-butylhexanoate
CID 175287311
benzyl acetate;dodecane
CID 138609592
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-dimethyltetradecanoate?
The IUPAC name of benzyl 2,5-dimethyltetradecanoate (CID 177381525) is benzyl 2,5-dimethyltetradecanoate.
What is the SMILES notation for benzyl 2,5-dimethyltetradecanoate?
The canonical SMILES for benzyl 2,5-dimethyltetradecanoate is CCCCCCCCCC(C)CCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,5-dimethyltetradecanoate?
The InChIKey is AXGLDNGARFHXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-4-5-6-7-8-9-11-14-20(2)17-18-21(3)23(24)25-19-22-15-12-10-13-16-22/h10,12-13,15-16,20-21H,4-9,11,14,17-19H2,1-3H3.
What are the key properties of benzyl 2,5-dimethyltetradecanoate?
benzyl 2,5-dimethyltetradecanoate has a molecular weight of 346.56 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-dimethyltetradecanoate is sourced from PubChem (CID 177381525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).