2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine

C39H78N2O3 — CID 174638306

IUPAC2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.CCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C21H39NO3.C18H39N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);2-19H2,1H3/b11-10-;
InChIKeyQQYASHHGNWSGIC-GMFCBQQYSA-N
MW623.06 g/mol
LogP11.77
Rot. Bonds33

About 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine

2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine (PubChem CID 174638306) has the molecular formula C39H78N2O3 and a molecular weight of 623.06 g/mol. Its IUPAC name is 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine.

Molecular Properties

Compound Name2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine
PubChem CID174638306
Molecular FormulaC39H78N2O3
Molecular Weight623.06 g/mol
Exact Mass622.60
IUPAC Name2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.CCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C21H39NO3.C18H39N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);2-19H2,1H3/b11-10-;
InChIKeyQQYASHHGNWSGIC-GMFCBQQYSA-N
XLogP11.77
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 511.77
H-Bond Donors ≤ 52
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-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine 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-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
CID 109374190
2-[methyl(octadec-11-enoyl)amino]acetic acid
CID 175197754
2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
CID 20606581
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
CID 158929177
2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
CID 88510322
2-aminoethanol;2-[dodecanoyl(methyl)amino]acetic acid
CID 175329746
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
(Z)-N-methyl-N-(2-oxopropyl)octadec-9-enamide
CID 158023886
potassium;sodium;2-[dodecanoyl(methyl)amino]acetic acid;hydride
CID 174463731

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine?
The IUPAC name of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine (CID 174638306) is 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine.
What is the SMILES notation for 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine?
The canonical SMILES for 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.CCCCCCCCCCCCCCCCCCN.
What is the InChIKey of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine?
The InChIKey is QQYASHHGNWSGIC-GMFCBQQYSA-N. The full InChI is InChI=1S/C21H39NO3.C18H39N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);2-19H2,1H3/b11-10-;.
What are the key properties of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine?
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine has a molecular weight of 623.06 g/mol, XLogP of 11.77, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine is sourced from PubChem (CID 174638306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).