2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate

C36H71NO4 — CID 169320459

IUPAC2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate
SMILESCCCCCCCCCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)C(C)CCN(C)C
InChIInChI=1S/C36H71NO4/c1-7-10-13-16-18-21-24-27-33(26-23-20-15-12-9-3)36(39)40-31-34(28-25-22-19-17-14-11-8-2)41-35(38)32(4)29-30-37(5)6/h32-34H,7-31H2,1-6H3
InChIKeyBGEOTTNKZMHCBX-UHFFFAOYSA-N
MW581.97 g/mol
LogP10.29
Rot. Bonds30

About 2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate

2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate (PubChem CID 169320459) has the molecular formula C36H71NO4 and a molecular weight of 581.97 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate
PubChem CID169320459
Molecular FormulaC36H71NO4
Molecular Weight581.97 g/mol
Exact Mass581.54
IUPAC Name2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate
SMILESCCCCCCCCCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)C(C)CCN(C)C
InChIInChI=1S/C36H71NO4/c1-7-10-13-16-18-21-24-27-33(26-23-20-15-12-9-3)36(39)40-31-34(28-25-22-19-17-14-11-8-2)41-35(38)32(4)29-30-37(5)6/h32-34H,7-31H2,1-6H3
InChIKeyBGEOTTNKZMHCBX-UHFFFAOYSA-N
XLogP10.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 510.29
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]oxytetradecyl 2-butyloctanoate
CID 169320445
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626
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
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
CID 170053559

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate?
The IUPAC name of 2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate (CID 169320459) is 2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate.
What is the SMILES notation for 2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate?
The canonical SMILES for 2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate is CCCCCCCCCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)C(C)CCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate?
The InChIKey is BGEOTTNKZMHCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO4/c1-7-10-13-16-18-21-24-27-33(26-23-20-15-12-9-3)36(39)40-31-34(28-25-22-19-17-14-11-8-2)41-35(38)32(4)29-30-37(5)6/h32-34H,7-31H2,1-6H3.
What are the key properties of 2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate?
2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate has a molecular weight of 581.97 g/mol, XLogP of 10.29, 30 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]oxyundecyl 2-heptylundecanoate is sourced from PubChem (CID 169320459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).