1-aminopropyl hexadecanoate

C19H39NO2 — CID 87346245

IUPAC1-aminopropyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(N)CC
InChIInChI=1S/C19H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18(20)4-2/h18H,3-17,20H2,1-2H3
InChIKeyWUMNNGCVYCIHMN-UHFFFAOYSA-N
MW313.53 g/mol
LogP5.71
Rot. Bonds16

About 1-aminopropyl hexadecanoate

1-aminopropyl hexadecanoate (PubChem CID 87346245) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 1-aminopropyl hexadecanoate.

Molecular Properties

Compound Name1-aminopropyl hexadecanoate
PubChem CID87346245
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name1-aminopropyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(N)CC
InChIInChI=1S/C19H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18(20)4-2/h18H,3-17,20H2,1-2H3
InChIKeyWUMNNGCVYCIHMN-UHFFFAOYSA-N
XLogP5.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-diaminopropyl icosanoate
CID 87547783
1-aminopropyl butanoate
CID 174612990
1-aminoethyl decanoate
CID 87547112
1-hydroxyethyl hexadecanoate
CID 87454687
1-hydroxyethyl decanoate
CID 176884014
1-aminobutyl octadec-9-enoate
CID 3018184
sodium;1,6-diaminohexyl icosanoate;hydride
CID 174649698
1-hydroxypropyl tetradecanoate
CID 20514336
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl icosanoate
CID 155673375
(1-amino-2-hydroxypropyl) decanoate
CID 154318837
propan-2-yl undecanoate
CID 3016538

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl hexadecanoate?
The IUPAC name of 1-aminopropyl hexadecanoate (CID 87346245) is 1-aminopropyl hexadecanoate.
What is the SMILES notation for 1-aminopropyl hexadecanoate?
The canonical SMILES for 1-aminopropyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(N)CC.
What is the InChIKey of 1-aminopropyl hexadecanoate?
The InChIKey is WUMNNGCVYCIHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18(20)4-2/h18H,3-17,20H2,1-2H3.
What are the key properties of 1-aminopropyl hexadecanoate?
1-aminopropyl hexadecanoate has a molecular weight of 313.53 g/mol, XLogP of 5.71, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl hexadecanoate is sourced from PubChem (CID 87346245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).