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

C17H30Cl3NO3 — CID 56650374

IUPAC2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](CCCCCCCCC)OCOC
InChIInChI=1S/C17H30Cl3NO3/c1-4-6-7-8-9-10-11-12-15(24-13-23-3)14(5-2)21-16(22)17(18,19)20/h5,14-15H,2,4,6-13H2,1,3H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyNSPXLLZRCKBNFH-CABCVRRESA-N
MW402.79 g/mol
LogP5.16
Rot. Bonds14

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

2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide (PubChem CID 56650374) has the molecular formula C17H30Cl3NO3 and a molecular weight of 402.79 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide
PubChem CID56650374
Molecular FormulaC17H30Cl3NO3
Molecular Weight402.79 g/mol
Exact Mass401.13
IUPAC Name2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](CCCCCCCCC)OCOC
InChIInChI=1S/C17H30Cl3NO3/c1-4-6-7-8-9-10-11-12-15(24-13-23-3)14(5-2)21-16(22)17(18,19)20/h5,14-15H,2,4,6-13H2,1,3H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyNSPXLLZRCKBNFH-CABCVRRESA-N
XLogP5.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.79
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide (CID 56650374) is 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide is C=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](CCCCCCCCC)OCOC.
What is the InChIKey of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide?
The InChIKey is NSPXLLZRCKBNFH-CABCVRRESA-N. The full InChI is InChI=1S/C17H30Cl3NO3/c1-4-6-7-8-9-10-11-12-15(24-13-23-3)14(5-2)21-16(22)17(18,19)20/h5,14-15H,2,4,6-13H2,1,3H3,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide?
2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide has a molecular weight of 402.79 g/mol, XLogP of 5.16, 14 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-[(3R,4S)-4-(methoxymethoxy)tridec-1-en-3-yl]acetamide is sourced from PubChem (CID 56650374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).