octadecyl 4,4-dimethylpentanoate

C25H50O2 — CID 174604601

IUPACoctadecyl 4,4-dimethylpentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(C)(C)C
InChIInChI=1S/C25H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24(26)21-22-25(2,3)4/h5-23H2,1-4H3
InChIKeyZOTXVPLQBKVDKB-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.62
Rot. Bonds19

About octadecyl 4,4-dimethylpentanoate

octadecyl 4,4-dimethylpentanoate (PubChem CID 174604601) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is octadecyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Nameoctadecyl 4,4-dimethylpentanoate
PubChem CID174604601
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Nameoctadecyl 4,4-dimethylpentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(C)(C)C
InChIInChI=1S/C25H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24(26)21-22-25(2,3)4/h5-23H2,1-4H3
InChIKeyZOTXVPLQBKVDKB-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.62
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

decyl 6,6-dimethylheptanoate
CID 141285002
pentyl 4-amino-4-methylpentanoate
CID 62048190
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164784476
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377

Frequently Asked Questions

What is the IUPAC name of octadecyl 4,4-dimethylpentanoate?
The IUPAC name of octadecyl 4,4-dimethylpentanoate (CID 174604601) is octadecyl 4,4-dimethylpentanoate.
What is the SMILES notation for octadecyl 4,4-dimethylpentanoate?
The canonical SMILES for octadecyl 4,4-dimethylpentanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(C)(C)C.
What is the InChIKey of octadecyl 4,4-dimethylpentanoate?
The InChIKey is ZOTXVPLQBKVDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24(26)21-22-25(2,3)4/h5-23H2,1-4H3.
What are the key properties of octadecyl 4,4-dimethylpentanoate?
octadecyl 4,4-dimethylpentanoate has a molecular weight of 382.67 g/mol, XLogP of 8.62, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4,4-dimethylpentanoate is sourced from PubChem (CID 174604601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).