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

C24H42Cl3NO3 — CID 71812940

IUPAC2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide
SMILESC=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C24H42Cl3NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21(31-23(3,4)30-20)19(6-2)28-22(29)24(25,26)27/h6,19-21H,2,5,7-18H2,1,3-4H3,(H,28,29)/t19-,20+,21-/m0/s1
InChIKeyRZOUOKMUWKNCAR-HBMCJLEFSA-N
MW498.96 g/mol
LogP7.64
Rot. Bonds16

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

2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide (PubChem CID 71812940) has the molecular formula C24H42Cl3NO3 and a molecular weight of 498.96 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide
PubChem CID71812940
Molecular FormulaC24H42Cl3NO3
Molecular Weight498.96 g/mol
Exact Mass497.22
IUPAC Name2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide
SMILESC=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C24H42Cl3NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21(31-23(3,4)30-20)19(6-2)28-22(29)24(25,26)27/h6,19-21H,2,5,7-18H2,1,3-4H3,(H,28,29)/t19-,20+,21-/m0/s1
InChIKeyRZOUOKMUWKNCAR-HBMCJLEFSA-N
XLogP7.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 57.64
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-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide (CID 71812940) is 2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide is 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-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide?
The InChIKey is RZOUOKMUWKNCAR-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H42Cl3NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21(31-23(3,4)30-20)19(6-2)28-22(29)24(25,26)27/h6,19-21H,2,5,7-18H2,1,3-4H3,(H,28,29)/t19-,20+,21-/m0/s1.
What are the key properties of 2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide?
2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide has a molecular weight of 498.96 g/mol, XLogP of 7.64, 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-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide is sourced from PubChem (CID 71812940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).