3-(dimethylamino)propyl 2-butylheptanoate

C16H33NO2 — CID 90858053

IUPAC3-(dimethylamino)propyl 2-butylheptanoate
SMILESCCCCCC(CCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C16H33NO2/c1-5-7-9-12-15(11-8-6-2)16(18)19-14-10-13-17(3)4/h15H,5-14H2,1-4H3
InChIKeyLRUFXVYHNHAEHB-UHFFFAOYSA-N
MW271.44 g/mol
LogP3.87
Rot. Bonds12

About 3-(dimethylamino)propyl 2-butylheptanoate

3-(dimethylamino)propyl 2-butylheptanoate (PubChem CID 90858053) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-butylheptanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-butylheptanoate
PubChem CID90858053
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name3-(dimethylamino)propyl 2-butylheptanoate
SMILESCCCCCC(CCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C16H33NO2/c1-5-7-9-12-15(11-8-6-2)16(18)19-14-10-13-17(3)4/h15H,5-14H2,1-4H3
InChIKeyLRUFXVYHNHAEHB-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 53.87
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-butyloctanoate
CID 139372197
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-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-butylheptanoate?
The IUPAC name of 3-(dimethylamino)propyl 2-butylheptanoate (CID 90858053) is 3-(dimethylamino)propyl 2-butylheptanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-butylheptanoate?
The canonical SMILES for 3-(dimethylamino)propyl 2-butylheptanoate is CCCCCC(CCCC)C(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl 2-butylheptanoate?
The InChIKey is LRUFXVYHNHAEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-5-7-9-12-15(11-8-6-2)16(18)19-14-10-13-17(3)4/h15H,5-14H2,1-4H3.
What are the key properties of 3-(dimethylamino)propyl 2-butylheptanoate?
3-(dimethylamino)propyl 2-butylheptanoate has a molecular weight of 271.44 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-butylheptanoate is sourced from PubChem (CID 90858053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).