2-octyldodecyl 2,2-dimethylpropanoate

C25H50O2 — CID 10221530

IUPAC2-octyldodecyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)C(C)(C)C
InChIInChI=1S/C25H50O2/c1-6-8-10-12-14-15-17-19-21-23(20-18-16-13-11-9-7-2)22-27-24(26)25(3,4)5/h23H,6-22H2,1-5H3
InChIKeyPTPDZZWUOHQSLG-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.47
Rot. Bonds18

About 2-octyldodecyl 2,2-dimethylpropanoate

2-octyldodecyl 2,2-dimethylpropanoate (PubChem CID 10221530) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is 2-octyldodecyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-octyldodecyl 2,2-dimethylpropanoate
PubChem CID10221530
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Name2-octyldodecyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)C(C)(C)C
InChIInChI=1S/C25H50O2/c1-6-8-10-12-14-15-17-19-21-23(20-18-16-13-11-9-7-2)22-27-24(26)25(3,4)5/h23H,6-22H2,1-5H3
InChIKeyPTPDZZWUOHQSLG-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.47
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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Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 2,2-dimethylpropanoate?
The IUPAC name of 2-octyldodecyl 2,2-dimethylpropanoate (CID 10221530) is 2-octyldodecyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-octyldodecyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-octyldodecyl 2,2-dimethylpropanoate is CCCCCCCCCCC(CCCCCCCC)COC(=O)C(C)(C)C.
What is the InChIKey of 2-octyldodecyl 2,2-dimethylpropanoate?
The InChIKey is PTPDZZWUOHQSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-6-8-10-12-14-15-17-19-21-23(20-18-16-13-11-9-7-2)22-27-24(26)25(3,4)5/h23H,6-22H2,1-5H3.
What are the key properties of 2-octyldodecyl 2,2-dimethylpropanoate?
2-octyldodecyl 2,2-dimethylpropanoate has a molecular weight of 382.67 g/mol, XLogP of 8.47, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10221530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).