1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate

C16H17Cl3O4 — CID 91695101

IUPAC1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C16H17Cl3O4/c1-10(2)6-7-22-14(20)4-3-5-15(21)23-13-9-11(17)8-12(18)16(13)19/h6,8-9H,3-5,7H2,1-2H3
InChIKeyWLLUXPJYISLAHX-UHFFFAOYSA-N
MW379.67 g/mol
LogP5.23
Rot. Bonds7

About 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate

1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate (PubChem CID 91695101) has the molecular formula C16H17Cl3O4 and a molecular weight of 379.67 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate
PubChem CID91695101
Molecular FormulaC16H17Cl3O4
Molecular Weight379.67 g/mol
Exact Mass378.02
IUPAC Name1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C16H17Cl3O4/c1-10(2)6-7-22-14(20)4-3-5-15(21)23-13-9-11(17)8-12(18)16(13)19/h6,8-9H,3-5,7H2,1-2H3
InChIKeyWLLUXPJYISLAHX-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate
CID 91702584
5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate
CID 91700618
(2-amino-3,5-dichlorophenyl) pentanoate
CID 174707649
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
1-O-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963
5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
CID 91694917
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
CID 91734305
1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91698255
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate (CID 91695101) is 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate?
The InChIKey is WLLUXPJYISLAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3O4/c1-10(2)6-7-22-14(20)4-3-5-15(21)23-13-9-11(17)8-12(18)16(13)19/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate?
1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate has a molecular weight of 379.67 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate is sourced from PubChem (CID 91695101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).