[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate

C25H44Cl3NO3 — CID 71814733

IUPAC[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C)/C=C/[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C25H44Cl3NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(32-24(3,4)31-21)19-18-20(2)30-23(29)25(26,27)28/h18-22,29H,5-17H2,1-4H3/b19-18+,29-23+/t20-,21+,22-/m0/s1
InChIKeyXPTMITRSSKTCGC-AOHIEROWSA-N
MW512.99 g/mol
LogP8.91
Rot. Bonds16

About [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate

[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 71814733) has the molecular formula C25H44Cl3NO3 and a molecular weight of 512.99 g/mol. Its IUPAC name is [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate
PubChem CID71814733
Molecular FormulaC25H44Cl3NO3
Molecular Weight512.99 g/mol
Exact Mass511.24
IUPAC Name[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C)/C=C/[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C25H44Cl3NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(32-24(3,4)31-21)19-18-20(2)30-23(29)25(26,27)28/h18-22,29H,5-17H2,1-4H3/b19-18+,29-23+/t20-,21+,22-/m0/s1
InChIKeyXPTMITRSSKTCGC-AOHIEROWSA-N
XLogP8.91
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
CID 11811051
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(E,4S)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56650373
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate
CID 10950588
[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 10982538
[(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate
CID 45101034
[(E,4S)-4-(methoxymethoxy)non-2-enyl] 2,2,2-trichloroethanimidate
CID 49793303
[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56652897
[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enyl] 2,2,2-trichloroethanimidate
CID 60203593
[(E,4R)-4-(methoxymethoxy)nonadec-2-enyl] 2,2,2-trichloroethanimidate
CID 71814556
[(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
CID 101096419

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate (CID 71814733) is [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H](C)/C=C/[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is XPTMITRSSKTCGC-AOHIEROWSA-N. The full InChI is InChI=1S/C25H44Cl3NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(32-24(3,4)31-21)19-18-20(2)30-23(29)25(26,27)28/h18-22,29H,5-17H2,1-4H3/b19-18+,29-23+/t20-,21+,22-/m0/s1.
What are the key properties of [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate?
[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 512.99 g/mol, XLogP of 8.91, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 71814733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).