2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate

C33H65NO4 — CID 169320445

IUPAC2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate
SMILESCCCCCCCCCCCCC(COC(=O)C(CCCC)CCCCCC)OC(=O)C(C)CCN(C)C
InChIInChI=1S/C33H65NO4/c1-7-10-13-15-16-17-18-19-20-22-25-31(38-32(35)29(4)26-27-34(5)6)28-37-33(36)30(23-12-9-3)24-21-14-11-8-2/h29-31H,7-28H2,1-6H3
InChIKeyYOCBQXKDCDZDAE-UHFFFAOYSA-N
MW539.89 g/mol
LogP9.12
Rot. Bonds27

About 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate

2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate (PubChem CID 169320445) has the molecular formula C33H65NO4 and a molecular weight of 539.89 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate
PubChem CID169320445
Molecular FormulaC33H65NO4
Molecular Weight539.89 g/mol
Exact Mass539.49
IUPAC Name2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate
SMILESCCCCCCCCCCCCC(COC(=O)C(CCCC)CCCCCC)OC(=O)C(C)CCN(C)C
InChIInChI=1S/C33H65NO4/c1-7-10-13-15-16-17-18-19-20-22-25-31(38-32(35)29(4)26-27-34(5)6)28-37-33(36)30(23-12-9-3)24-21-14-11-8-2/h29-31H,7-28H2,1-6H3
InChIKeyYOCBQXKDCDZDAE-UHFFFAOYSA-N
XLogP9.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)-2-methylbutanoyl]oxydodecyl 2-heptylundecanoate
CID 169320481
2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate
CID 169320459
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate?
The IUPAC name of 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate (CID 169320445) is 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate.
What is the SMILES notation for 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate?
The canonical SMILES for 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate is CCCCCCCCCCCCC(COC(=O)C(CCCC)CCCCCC)OC(=O)C(C)CCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate?
The InChIKey is YOCBQXKDCDZDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO4/c1-7-10-13-15-16-17-18-19-20-22-25-31(38-32(35)29(4)26-27-34(5)6)28-37-33(36)30(23-12-9-3)24-21-14-11-8-2/h29-31H,7-28H2,1-6H3.
What are the key properties of 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate?
2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate has a molecular weight of 539.89 g/mol, XLogP of 9.12, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-methylbutanoyl]oxytetradecyl 2-butyloctanoate is sourced from PubChem (CID 169320445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).