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

C23H42Cl3NO4 — CID 71812943

IUPAC2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H](CO)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C23H42Cl3NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(31-22(2,3)30-19)18(17-28)27-21(29)23(24,25)26/h18-20,28H,4-17H2,1-3H3,(H,27,29)/t18-,19-,20+/m1/s1
InChIKeyIZYCVNOUURAICP-AQNXPRMDSA-N
MW502.95 g/mol
LogP6.45
Rot. Bonds16

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

2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide (PubChem CID 71812943) has the molecular formula C23H42Cl3NO4 and a molecular weight of 502.95 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide
PubChem CID71812943
Molecular FormulaC23H42Cl3NO4
Molecular Weight502.95 g/mol
Exact Mass501.22
IUPAC Name2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H](CO)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C23H42Cl3NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(31-22(2,3)30-19)18(17-28)27-21(29)23(24,25)26/h18-20,28H,4-17H2,1-3H3,(H,27,29)/t18-,19-,20+/m1/s1
InChIKeyIZYCVNOUURAICP-AQNXPRMDSA-N
XLogP6.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol
CID 58962259
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 58429845
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 53230768
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
CID 91154566
benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 56840455
N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
CID 10865930
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide (CID 71812943) is 2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H](CO)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide?
The InChIKey is IZYCVNOUURAICP-AQNXPRMDSA-N. The full InChI is InChI=1S/C23H42Cl3NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(31-22(2,3)30-19)18(17-28)27-21(29)23(24,25)26/h18-20,28H,4-17H2,1-3H3,(H,27,29)/t18-,19-,20+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide?
2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide has a molecular weight of 502.95 g/mol, XLogP of 6.45, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide is sourced from PubChem (CID 71812943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).