2-hexyl-2-methylpentadecanoate

C22H43O2- — CID 57350898

IUPAC2-hexyl-2-methylpentadecanoate
SMILESCCCCCCCCCCCCCC(C)(CCCCCC)C(=O)[O-]
InChIInChI=1S/C22H44O2/c1-4-6-8-10-11-12-13-14-15-16-18-20-22(3,21(23)24)19-17-9-7-5-2/h4-20H2,1-3H3,(H,23,24)/p-1
InChIKeyWBZQWHIDVFYPPI-UHFFFAOYSA-M
MW339.58 g/mol
LogP6.41
Rot. Bonds18

About 2-hexyl-2-methylpentadecanoate

2-hexyl-2-methylpentadecanoate (PubChem CID 57350898) has the molecular formula C22H43O2- and a molecular weight of 339.58 g/mol. Its IUPAC name is 2-hexyl-2-methylpentadecanoate.

Molecular Properties

Compound Name2-hexyl-2-methylpentadecanoate
PubChem CID57350898
Molecular FormulaC22H43O2-
Molecular Weight339.58 g/mol
Exact Mass339.33
IUPAC Name2-hexyl-2-methylpentadecanoate
SMILESCCCCCCCCCCCCCC(C)(CCCCCC)C(=O)[O-]
InChIInChI=1S/C22H44O2/c1-4-6-8-10-11-12-13-14-15-16-18-20-22(3,21(23)24)19-17-9-7-5-2/h4-20H2,1-3H3,(H,23,24)/p-1
InChIKeyWBZQWHIDVFYPPI-UHFFFAOYSA-M
XLogP6.41
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.58
LogP ≤ 56.41
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

bis(2-ethyl-2-methylheptanoate);manganese(2+)
CID 138394983
silver 2-methyl-2-propylhexanoate
CID 175204967
2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
CID 102059876
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
calcium 2,2-didodecylpropanedioate
CID 153423845
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
copper(1+);2,2-dimethylheptanoate
CID 159491834

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-methylpentadecanoate?
The IUPAC name of 2-hexyl-2-methylpentadecanoate (CID 57350898) is 2-hexyl-2-methylpentadecanoate.
What is the SMILES notation for 2-hexyl-2-methylpentadecanoate?
The canonical SMILES for 2-hexyl-2-methylpentadecanoate is CCCCCCCCCCCCCC(C)(CCCCCC)C(=O)[O-].
What is the InChIKey of 2-hexyl-2-methylpentadecanoate?
The InChIKey is WBZQWHIDVFYPPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44O2/c1-4-6-8-10-11-12-13-14-15-16-18-20-22(3,21(23)24)19-17-9-7-5-2/h4-20H2,1-3H3,(H,23,24)/p-1.
What are the key properties of 2-hexyl-2-methylpentadecanoate?
2-hexyl-2-methylpentadecanoate has a molecular weight of 339.58 g/mol, XLogP of 6.41, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-methylpentadecanoate is sourced from PubChem (CID 57350898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).