1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate

C37H71NO3S — CID 87967820

IUPAC1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)OC(=O)CSCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO3S/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-36(39)38-33-35(3)41-37(40)34-42-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h18-19,35H,4-17,20-34H2,1-3H3,(H,38,39)/b19-18-
InChIKeyXRCOZLFLQXXSJM-HNENSFHCSA-N
MW610.05 g/mol
LogP11.51
Rot. Bonds33

About 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate

1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate (PubChem CID 87967820) has the molecular formula C37H71NO3S and a molecular weight of 610.05 g/mol. Its IUPAC name is 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate.

Molecular Properties

Compound Name1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate
PubChem CID87967820
Molecular FormulaC37H71NO3S
Molecular Weight610.05 g/mol
Exact Mass609.52
IUPAC Name1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)OC(=O)CSCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO3S/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-36(39)38-33-35(3)41-37(40)34-42-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h18-19,35H,4-17,20-34H2,1-3H3,(H,38,39)/b19-18-
InChIKeyXRCOZLFLQXXSJM-HNENSFHCSA-N
XLogP11.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.05
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate 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

CID 170840043
CID 170840043
1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate
CID 10485934
disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate
CID 6437274
(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
CID 53321377
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
N-tetradecyloctadec-9-enamide
CID 90860718
N-hexyloctadec-9-enamide
CID 57210632
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate?
The IUPAC name of 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate (CID 87967820) is 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate.
What is the SMILES notation for 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate?
The canonical SMILES for 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate is CCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)OC(=O)CSCCCCCCCCCCCCCC.
What is the InChIKey of 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate?
The InChIKey is XRCOZLFLQXXSJM-HNENSFHCSA-N. The full InChI is InChI=1S/C37H71NO3S/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-36(39)38-33-35(3)41-37(40)34-42-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h18-19,35H,4-17,20-34H2,1-3H3,(H,38,39)/b19-18-.
What are the key properties of 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate?
1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate has a molecular weight of 610.05 g/mol, XLogP of 11.51, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate is sourced from PubChem (CID 87967820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).