2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate

C39H73NO3 — CID 54611864

IUPAC2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H73NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(41)40(3)36-37-43-39(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-37H2,1-3H3/b20-18-,21-19-
InChIKeyFJPBUHJLFXXTPB-AUYXYSRISA-N
MW604.02 g/mol
LogP12.06
Rot. Bonds33

About 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate

2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 54611864) has the molecular formula C39H73NO3 and a molecular weight of 604.02 g/mol. Its IUPAC name is 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
PubChem CID54611864
Molecular FormulaC39H73NO3
Molecular Weight604.02 g/mol
Exact Mass603.56
IUPAC Name2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H73NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(41)40(3)36-37-43-39(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-37H2,1-3H3/b20-18-,21-19-
InChIKeyFJPBUHJLFXXTPB-AUYXYSRISA-N
XLogP12.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.02
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[dodecanoyl(methyl)amino]ethyl dodecanoate
CID 87794388
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
CID 42643653
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexacosyl icos-13-enoate
CID 166097796
octyl (E)-octadec-9-enoate
CID 6044893
pentatriacontyl icos-13-enoate
CID 166097693
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate (CID 54611864) is 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(C)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate?
The InChIKey is FJPBUHJLFXXTPB-AUYXYSRISA-N. The full InChI is InChI=1S/C39H73NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(41)40(3)36-37-43-39(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-37H2,1-3H3/b20-18-,21-19-.
What are the key properties of 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate?
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 604.02 g/mol, XLogP of 12.06, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 54611864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).