2-aminoethyl hexadec-9-enoate

C18H35NO2 — CID 57126191

IUPAC2-aminoethyl hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OCCN
InChIInChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h7-8H,2-6,9-17,19H2,1H3
InChIKeyOSYYWMATOSCXGI-UHFFFAOYSA-N
MW297.48 g/mol
LogP4.75
Rot. Bonds15

About 2-aminoethyl hexadec-9-enoate

2-aminoethyl hexadec-9-enoate (PubChem CID 57126191) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is 2-aminoethyl hexadec-9-enoate.

Molecular Properties

Compound Name2-aminoethyl hexadec-9-enoate
PubChem CID57126191
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name2-aminoethyl hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OCCN
InChIInChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h7-8H,2-6,9-17,19H2,1H3
InChIKeyOSYYWMATOSCXGI-UHFFFAOYSA-N
XLogP4.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-aminoethyl hexadec-9-enoate 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

2-aminoethyl (Z)-hexadec-9-enoate
CID 175168836
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
tetracosyl (Z)-icos-11-enoate
CID 72710761
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl (Z)-docos-13-enoate
CID 6436513
propyl (E)-octadec-9-enoate
CID 5463340
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
butyl tetradec-6-enoate
CID 123290881
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl hexadec-9-enoate?
The IUPAC name of 2-aminoethyl hexadec-9-enoate (CID 57126191) is 2-aminoethyl hexadec-9-enoate.
What is the SMILES notation for 2-aminoethyl hexadec-9-enoate?
The canonical SMILES for 2-aminoethyl hexadec-9-enoate is CCCCCCC=CCCCCCCCC(=O)OCCN.
What is the InChIKey of 2-aminoethyl hexadec-9-enoate?
The InChIKey is OSYYWMATOSCXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h7-8H,2-6,9-17,19H2,1H3.
What are the key properties of 2-aminoethyl hexadec-9-enoate?
2-aminoethyl hexadec-9-enoate has a molecular weight of 297.48 g/mol, XLogP of 4.75, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl hexadec-9-enoate is sourced from PubChem (CID 57126191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).