3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate

C24H47NO2 — CID 58163593

IUPAC3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)OCCCN(C)C
InChIInChI=1S/C24H47NO2/c1-4-5-6-7-9-12-16-22-21-23(22)17-13-10-8-11-14-18-24(26)27-20-15-19-25(2)3/h22-23H,4-21H2,1-3H3
InChIKeyVWTJPXHJFRJFAT-UHFFFAOYSA-N
MW381.65 g/mol
LogP6.60
Rot. Bonds19

About 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate

3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate (PubChem CID 58163593) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
PubChem CID58163593
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC Name3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)OCCCN(C)C
InChIInChI=1S/C24H47NO2/c1-4-5-6-7-9-12-16-22-21-23(22)17-13-10-8-11-14-18-24(26)27-20-15-19-25(2)3/h22-23H,4-21H2,1-3H3
InChIKeyVWTJPXHJFRJFAT-UHFFFAOYSA-N
XLogP6.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
CID 90009011
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
butyl 4-(dimethylamino)butanoate
CID 89434908
2-(2-ethylcyclopropyl)ethyl hexanoate
CID 45095067
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
dodecyl 3-(dimethylamino)propanoate
CID 11483031
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate?
The IUPAC name of 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate (CID 58163593) is 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate?
The canonical SMILES for 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate is CCCCCCCCC1CC1CCCCCCCC(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate?
The InChIKey is VWTJPXHJFRJFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO2/c1-4-5-6-7-9-12-16-22-21-23(22)17-13-10-8-11-14-18-24(26)27-20-15-19-25(2)3/h22-23H,4-21H2,1-3H3.
What are the key properties of 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate?
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate has a molecular weight of 381.65 g/mol, XLogP of 6.60, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate is sourced from PubChem (CID 58163593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).