2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide

C23H42Cl3NO3 — CID 71814557

IUPAC2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide
SMILESC=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](CCCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C23H42Cl3NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(30-19-29-3)20(5-2)27-22(28)23(24,25)26/h5,20-21H,2,4,6-19H2,1,3H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyPKROPJDBFGLUOF-LEWJYISDSA-N
MW486.95 g/mol
LogP7.50
Rot. Bonds20

About 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide

2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide (PubChem CID 71814557) has the molecular formula C23H42Cl3NO3 and a molecular weight of 486.95 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide
PubChem CID71814557
Molecular FormulaC23H42Cl3NO3
Molecular Weight486.95 g/mol
Exact Mass485.22
IUPAC Name2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide
SMILESC=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](CCCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C23H42Cl3NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(30-19-29-3)20(5-2)27-22(28)23(24,25)26/h5,20-21H,2,4,6-19H2,1,3H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyPKROPJDBFGLUOF-LEWJYISDSA-N
XLogP7.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 16128127
CID 16128127
CID 16128128
CID 16128128
CID 56650374
CID 56650374
CID 71814734
CID 71814734
CID 102297133
CID 102297133
CID 11674367
CID 11674367
CID 49793304
CID 49793304
CID 56652898
CID 56652898
CID 71812939
CID 71812939
CID 71812940
CID 71812940
CID 71812942
CID 71812942
CID 101577261
CID 101577261

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide (CID 71814557) is 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide is C=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](CCCCCCCCCCCCCCC)OCOC.
What is the InChIKey of 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide?
The InChIKey is PKROPJDBFGLUOF-LEWJYISDSA-N. The full InChI is InChI=1S/C23H42Cl3NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(30-19-29-3)20(5-2)27-22(28)23(24,25)26/h5,20-21H,2,4,6-19H2,1,3H3,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide?
2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide has a molecular weight of 486.95 g/mol, XLogP of 7.50, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(3S,4R)-4-(methoxymethoxy)nonadec-1-en-3-yl]acetamide is sourced from PubChem (CID 71814557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).