(2-hexyl-2-methyldecyl) benzoate

C24H40O2 — CID 138503847

IUPAC(2-hexyl-2-methyldecyl) benzoate
SMILESCCCCCCCCC(C)(CCCCCC)COC(=O)c1ccccc1
InChIInChI=1S/C24H40O2/c1-4-6-8-10-11-16-20-24(3,19-15-9-7-5-2)21-26-23(25)22-17-13-12-14-18-22/h12-14,17-18H,4-11,15-16,19-21H2,1-3H3
InChIKeyMLKXWCYAFYMISP-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.57
Rot. Bonds15

About (2-hexyl-2-methyldecyl) benzoate

(2-hexyl-2-methyldecyl) benzoate (PubChem CID 138503847) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (2-hexyl-2-methyldecyl) benzoate.

Molecular Properties

Compound Name(2-hexyl-2-methyldecyl) benzoate
PubChem CID138503847
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(2-hexyl-2-methyldecyl) benzoate
SMILESCCCCCCCCC(C)(CCCCCC)COC(=O)c1ccccc1
InChIInChI=1S/C24H40O2/c1-4-6-8-10-11-16-20-24(3,19-15-9-7-5-2)21-26-23(25)22-17-13-12-14-18-22/h12-14,17-18H,4-11,15-16,19-21H2,1-3H3
InChIKeyMLKXWCYAFYMISP-UHFFFAOYSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.57
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-methyl-2-octyldodecyl) 4-ethylbenzoate
CID 138503945
(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate
CID 138503843
hexyl benzoate
CID 23235
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
CID 139885270
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
(2-butyl-2-methyloctyl) 5-phenylpentanoate
CID 138503909
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of (2-hexyl-2-methyldecyl) benzoate?
The IUPAC name of (2-hexyl-2-methyldecyl) benzoate (CID 138503847) is (2-hexyl-2-methyldecyl) benzoate.
What is the SMILES notation for (2-hexyl-2-methyldecyl) benzoate?
The canonical SMILES for (2-hexyl-2-methyldecyl) benzoate is CCCCCCCCC(C)(CCCCCC)COC(=O)c1ccccc1.
What is the InChIKey of (2-hexyl-2-methyldecyl) benzoate?
The InChIKey is MLKXWCYAFYMISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-4-6-8-10-11-16-20-24(3,19-15-9-7-5-2)21-26-23(25)22-17-13-12-14-18-22/h12-14,17-18H,4-11,15-16,19-21H2,1-3H3.
What are the key properties of (2-hexyl-2-methyldecyl) benzoate?
(2-hexyl-2-methyldecyl) benzoate has a molecular weight of 360.58 g/mol, XLogP of 7.57, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexyl-2-methyldecyl) benzoate is sourced from PubChem (CID 138503847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).