3-(dimethylamino)propyl 2-butyloctanoate

C17H35NO2 — CID 139372197

IUPAC3-(dimethylamino)propyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C17H35NO2/c1-5-7-9-10-13-16(12-8-6-2)17(19)20-15-11-14-18(3)4/h16H,5-15H2,1-4H3
InChIKeyCEFRYTPOEXWSMQ-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.26
Rot. Bonds13

About 3-(dimethylamino)propyl 2-butyloctanoate

3-(dimethylamino)propyl 2-butyloctanoate (PubChem CID 139372197) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-butyloctanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-butyloctanoate
PubChem CID139372197
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name3-(dimethylamino)propyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C17H35NO2/c1-5-7-9-10-13-16(12-8-6-2)17(19)20-15-11-14-18(3)4/h16H,5-15H2,1-4H3
InChIKeyCEFRYTPOEXWSMQ-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.26
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

3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
octyl 2-butyldocosanoate
CID 174740469
butyl 2-butyldocosanoate
CID 175080024
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate
CID 164934108
tetradecyl 2-butylhexanoate
CID 91318887
hexadecyl 2-hexylicosanoate
CID 87088758
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-butyloctanoate?
The IUPAC name of 3-(dimethylamino)propyl 2-butyloctanoate (CID 139372197) is 3-(dimethylamino)propyl 2-butyloctanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-butyloctanoate?
The canonical SMILES for 3-(dimethylamino)propyl 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl 2-butyloctanoate?
The InChIKey is CEFRYTPOEXWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-5-7-9-10-13-16(12-8-6-2)17(19)20-15-11-14-18(3)4/h16H,5-15H2,1-4H3.
What are the key properties of 3-(dimethylamino)propyl 2-butyloctanoate?
3-(dimethylamino)propyl 2-butyloctanoate has a molecular weight of 285.47 g/mol, XLogP of 4.26, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-butyloctanoate is sourced from PubChem (CID 139372197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).