3-(dimethylamino)propyl 9-methyloctadecanoate

C24H49NO2 — CID 89159646

IUPAC3-(dimethylamino)propyl 9-methyloctadecanoate
SMILESCCCCCCCCCC(C)CCCCCCCC(=O)OCCCN(C)C
InChIInChI=1S/C24H49NO2/c1-5-6-7-8-9-11-14-18-23(2)19-15-12-10-13-16-20-24(26)27-22-17-21-25(3)4/h23H,5-22H2,1-4H3
InChIKeyNHRFPALLSIMYOW-UHFFFAOYSA-N
MW383.66 g/mol
LogP6.99
Rot. Bonds20

About 3-(dimethylamino)propyl 9-methyloctadecanoate

3-(dimethylamino)propyl 9-methyloctadecanoate (PubChem CID 89159646) has the molecular formula C24H49NO2 and a molecular weight of 383.66 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 9-methyloctadecanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 9-methyloctadecanoate
PubChem CID89159646
Molecular FormulaC24H49NO2
Molecular Weight383.66 g/mol
Exact Mass383.38
IUPAC Name3-(dimethylamino)propyl 9-methyloctadecanoate
SMILESCCCCCCCCCC(C)CCCCCCCC(=O)OCCCN(C)C
InChIInChI=1S/C24H49NO2/c1-5-6-7-8-9-11-14-18-23(2)19-15-12-10-13-16-20-24(26)27-22-17-21-25(3)4/h23H,5-22H2,1-4H3
InChIKeyNHRFPALLSIMYOW-UHFFFAOYSA-N
XLogP6.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
bis(3-methyltetradecyl) hexanedioate
CID 177339640
4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 9-methyloctadecanoate?
The IUPAC name of 3-(dimethylamino)propyl 9-methyloctadecanoate (CID 89159646) is 3-(dimethylamino)propyl 9-methyloctadecanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 9-methyloctadecanoate?
The canonical SMILES for 3-(dimethylamino)propyl 9-methyloctadecanoate is CCCCCCCCCC(C)CCCCCCCC(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl 9-methyloctadecanoate?
The InChIKey is NHRFPALLSIMYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO2/c1-5-6-7-8-9-11-14-18-23(2)19-15-12-10-13-16-20-24(26)27-22-17-21-25(3)4/h23H,5-22H2,1-4H3.
What are the key properties of 3-(dimethylamino)propyl 9-methyloctadecanoate?
3-(dimethylamino)propyl 9-methyloctadecanoate has a molecular weight of 383.66 g/mol, XLogP of 6.99, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 9-methyloctadecanoate is sourced from PubChem (CID 89159646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).