propyl 3-(dimethylamino)dodecanoate

C17H35NO2 — CID 174840003

IUPACpropyl 3-(dimethylamino)dodecanoate
SMILESCCCCCCCCCC(CC(=O)OCCC)N(C)C
InChIInChI=1S/C17H35NO2/c1-5-7-8-9-10-11-12-13-16(18(3)4)15-17(19)20-14-6-2/h16H,5-15H2,1-4H3
InChIKeyWLHCTFQVJKQYJN-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.40
Rot. Bonds13

About propyl 3-(dimethylamino)dodecanoate

propyl 3-(dimethylamino)dodecanoate (PubChem CID 174840003) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is propyl 3-(dimethylamino)dodecanoate.

Molecular Properties

Compound Namepropyl 3-(dimethylamino)dodecanoate
PubChem CID174840003
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Namepropyl 3-(dimethylamino)dodecanoate
SMILESCCCCCCCCCC(CC(=O)OCCC)N(C)C
InChIInChI=1S/C17H35NO2/c1-5-7-8-9-10-11-12-13-16(18(3)4)15-17(19)20-14-6-2/h16H,5-15H2,1-4H3
InChIKeyWLHCTFQVJKQYJN-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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

dipropyl 2-heptylbutanedioate
CID 174805118
2-(dimethylamino)pentadecyl tetradecanoate
CID 57435958
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
butyl 3-aminooctanoate
CID 87883876
butyl 3-dodecylheptadecanoate
CID 23148765
N,N-dimethylicosan-5-amine
CID 19862397
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
3-(dimethylamino)heptanoic acid
CID 64527773
octadecyl 3-hydroxydocosanoate
CID 139650749
nonyl 3-butyloctadecanoate
CID 175017137

Frequently Asked Questions

What is the IUPAC name of propyl 3-(dimethylamino)dodecanoate?
The IUPAC name of propyl 3-(dimethylamino)dodecanoate (CID 174840003) is propyl 3-(dimethylamino)dodecanoate.
What is the SMILES notation for propyl 3-(dimethylamino)dodecanoate?
The canonical SMILES for propyl 3-(dimethylamino)dodecanoate is CCCCCCCCCC(CC(=O)OCCC)N(C)C.
What is the InChIKey of propyl 3-(dimethylamino)dodecanoate?
The InChIKey is WLHCTFQVJKQYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-5-7-8-9-10-11-12-13-16(18(3)4)15-17(19)20-14-6-2/h16H,5-15H2,1-4H3.
What are the key properties of propyl 3-(dimethylamino)dodecanoate?
propyl 3-(dimethylamino)dodecanoate has a molecular weight of 285.47 g/mol, XLogP of 4.40, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(dimethylamino)dodecanoate is sourced from PubChem (CID 174840003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).