3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate

C33H65NO4 — CID 171659227

IUPAC3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
SMILESCCCCCCCCC(CC)CCOC(=O)CCCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C33H65NO4/c1-6-9-11-13-15-17-22-30(8-3)27-29-37-32(35)25-20-16-19-24-31(23-18-14-12-10-7-2)38-33(36)26-21-28-34(4)5/h30-31H,6-29H2,1-5H3
InChIKeyOSPJIUIVPJQTRN-UHFFFAOYSA-N
MW539.89 g/mol
LogP9.26
Rot. Bonds28

About 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate

3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate (PubChem CID 171659227) has the molecular formula C33H65NO4 and a molecular weight of 539.89 g/mol. Its IUPAC name is 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate.

Molecular Properties

Compound Name3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
PubChem CID171659227
Molecular FormulaC33H65NO4
Molecular Weight539.89 g/mol
Exact Mass539.49
IUPAC Name3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
SMILESCCCCCCCCC(CC)CCOC(=O)CCCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C33H65NO4/c1-6-9-11-13-15-17-22-30(8-3)27-29-37-32(35)25-20-16-19-24-31(23-18-14-12-10-7-2)38-33(36)26-21-28-34(4)5/h30-31H,6-29H2,1-5H3
InChIKeyOSPJIUIVPJQTRN-UHFFFAOYSA-N
XLogP9.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 59.26
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

3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247

Frequently Asked Questions

What is the IUPAC name of 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate?
The IUPAC name of 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate (CID 171659227) is 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate.
What is the SMILES notation for 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate?
The canonical SMILES for 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate is CCCCCCCCC(CC)CCOC(=O)CCCCCC(CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate?
The InChIKey is OSPJIUIVPJQTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO4/c1-6-9-11-13-15-17-22-30(8-3)27-29-37-32(35)25-20-16-19-24-31(23-18-14-12-10-7-2)38-33(36)26-21-28-34(4)5/h30-31H,6-29H2,1-5H3.
What are the key properties of 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate?
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate has a molecular weight of 539.89 g/mol, XLogP of 9.26, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate is sourced from PubChem (CID 171659227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).