2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide

C25H44Cl3NO3 — CID 71814734

IUPAC2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide
SMILESC/C=C/[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C25H44Cl3NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-21-22(32-24(3,4)31-21)20(18-6-2)29-23(30)25(26,27)28/h6,18,20-22H,5,7-17,19H2,1-4H3,(H,29,30)/b18-6+/t20-,21+,22-/m0/s1
InChIKeyXWFBRNOAENXEIO-XMPNZGPPSA-N
MW512.99 g/mol
LogP8.03
Rot. Bonds16

About 2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide

2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide (PubChem CID 71814734) has the molecular formula C25H44Cl3NO3 and a molecular weight of 512.99 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide
PubChem CID71814734
Molecular FormulaC25H44Cl3NO3
Molecular Weight512.99 g/mol
Exact Mass511.24
IUPAC Name2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide
SMILESC/C=C/[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C25H44Cl3NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-21-22(32-24(3,4)31-21)20(18-6-2)29-23(30)25(26,27)28/h6,18,20-22H,5,7-17,19H2,1-4H3,(H,29,30)/b18-6+/t20-,21+,22-/m0/s1
InChIKeyXWFBRNOAENXEIO-XMPNZGPPSA-N
XLogP8.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 58.03
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide (CID 71814734) is 2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide is C/C=C/[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC.
What is the InChIKey of 2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide?
The InChIKey is XWFBRNOAENXEIO-XMPNZGPPSA-N. The full InChI is InChI=1S/C25H44Cl3NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-21-22(32-24(3,4)31-21)20(18-6-2)29-23(30)25(26,27)28/h6,18,20-22H,5,7-17,19H2,1-4H3,(H,29,30)/b18-6+/t20-,21+,22-/m0/s1.
What are the key properties of 2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide?
2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide has a molecular weight of 512.99 g/mol, XLogP of 8.03, 16 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-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide is sourced from PubChem (CID 71814734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).