2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide

C14H22Cl3NO3 — CID 15738404

IUPAC2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide
SMILESCCCC[C@H](/C=C/[C@H]1COC(C)(C)O1)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO3/c1-4-5-6-10(18-12(19)14(15,16)17)7-8-11-9-20-13(2,3)21-11/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,19)/b8-7+/t10-,11+/m1/s1
InChIKeyGZVSTOGMJIOYRA-SFEFJYQLSA-N
MW358.69 g/mol
LogP3.74
Rot. Bonds6

About 2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide

2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide (PubChem CID 15738404) has the molecular formula C14H22Cl3NO3 and a molecular weight of 358.69 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide
PubChem CID15738404
Molecular FormulaC14H22Cl3NO3
Molecular Weight358.69 g/mol
Exact Mass357.07
IUPAC Name2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide
SMILESCCCC[C@H](/C=C/[C@H]1COC(C)(C)O1)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO3/c1-4-5-6-10(18-12(19)14(15,16)17)7-8-11-9-20-13(2,3)21-11/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,19)/b8-7+/t10-,11+/m1/s1
InChIKeyGZVSTOGMJIOYRA-SFEFJYQLSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101109016
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
CID 71352243
(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid
CID 77212160
2,2,2-trichloro-N-[(3R)-hex-1-en-3-yl]acetamide
CID 13225937
(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane
CID 101369071
(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile
CID 45097166
N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide
CID 59040509
2-amino-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]hexanamide
CID 113357238

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide (CID 15738404) is 2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide is CCCC[C@H](/C=C/[C@H]1COC(C)(C)O1)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide?
The InChIKey is GZVSTOGMJIOYRA-SFEFJYQLSA-N. The full InChI is InChI=1S/C14H22Cl3NO3/c1-4-5-6-10(18-12(19)14(15,16)17)7-8-11-9-20-13(2,3)21-11/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,19)/b8-7+/t10-,11+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide?
2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide has a molecular weight of 358.69 g/mol, XLogP of 3.74, 6 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,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide is sourced from PubChem (CID 15738404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).