2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate

C35H69NO4 — CID 169320626

IUPAC2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
SMILESCCCCCCCCCCCC(COC(=O)C(CCCC)CCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C35H69NO4/c1-6-9-12-14-16-18-20-22-24-28-33(40-34(37)29-25-30-36(4)5)31-39-35(38)32(26-11-8-3)27-23-21-19-17-15-13-10-7-2/h32-33H,6-31H2,1-5H3
InChIKeySMSNDXXYDSWDJX-UHFFFAOYSA-N
MW567.94 g/mol
LogP10.04
Rot. Bonds30

About 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate

2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate (PubChem CID 169320626) has the molecular formula C35H69NO4 and a molecular weight of 567.94 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
PubChem CID169320626
Molecular FormulaC35H69NO4
Molecular Weight567.94 g/mol
Exact Mass567.52
IUPAC Name2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
SMILESCCCCCCCCCCCC(COC(=O)C(CCCC)CCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C35H69NO4/c1-6-9-12-14-16-18-20-22-24-28-33(40-34(37)29-25-30-36(4)5)31-39-35(38)32(26-11-8-3)27-23-21-19-17-15-13-10-7-2/h32-33H,6-31H2,1-5H3
InChIKeySMSNDXXYDSWDJX-UHFFFAOYSA-N
XLogP10.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 510.04
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)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-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
CID 169320643
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
CID 170053559
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate?
The IUPAC name of 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate (CID 169320626) is 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate.
What is the SMILES notation for 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate?
The canonical SMILES for 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate is CCCCCCCCCCCC(COC(=O)C(CCCC)CCCCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate?
The InChIKey is SMSNDXXYDSWDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO4/c1-6-9-12-14-16-18-20-22-24-28-33(40-34(37)29-25-30-36(4)5)31-39-35(38)32(26-11-8-3)27-23-21-19-17-15-13-10-7-2/h32-33H,6-31H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate?
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate has a molecular weight of 567.94 g/mol, XLogP of 10.04, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate is sourced from PubChem (CID 169320626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).