propyl 2,2-dimethylhexadecanoate

C21H42O2 — CID 57107993

IUPACpropyl 2,2-dimethylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)(C)C(=O)OCCC
InChIInChI=1S/C21H42O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21(3,4)20(22)23-19-6-2/h5-19H2,1-4H3
InChIKeyQYAJQMZXYICGMA-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.06
Rot. Bonds16

About propyl 2,2-dimethylhexadecanoate

propyl 2,2-dimethylhexadecanoate (PubChem CID 57107993) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is propyl 2,2-dimethylhexadecanoate.

Molecular Properties

Compound Namepropyl 2,2-dimethylhexadecanoate
PubChem CID57107993
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Namepropyl 2,2-dimethylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)(C)C(=O)OCCC
InChIInChI=1S/C21H42O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21(3,4)20(22)23-19-6-2/h5-19H2,1-4H3
InChIKeyQYAJQMZXYICGMA-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.06
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

heptyl 2,2-dimethylpentanoate
CID 138486216
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate
CID 170351919
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
bis(2,2-dimethyloctanoyloxy)lead
CID 90470718
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
3-aminopropyl 2,2-dimethylhexanoate
CID 130456484
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
tridecyl 2,2-dimethylbutanoate
CID 59651442

Frequently Asked Questions

What is the IUPAC name of propyl 2,2-dimethylhexadecanoate?
The IUPAC name of propyl 2,2-dimethylhexadecanoate (CID 57107993) is propyl 2,2-dimethylhexadecanoate.
What is the SMILES notation for propyl 2,2-dimethylhexadecanoate?
The canonical SMILES for propyl 2,2-dimethylhexadecanoate is CCCCCCCCCCCCCCC(C)(C)C(=O)OCCC.
What is the InChIKey of propyl 2,2-dimethylhexadecanoate?
The InChIKey is QYAJQMZXYICGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21(3,4)20(22)23-19-6-2/h5-19H2,1-4H3.
What are the key properties of propyl 2,2-dimethylhexadecanoate?
propyl 2,2-dimethylhexadecanoate has a molecular weight of 326.57 g/mol, XLogP of 7.06, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-dimethylhexadecanoate is sourced from PubChem (CID 57107993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).