1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate

C15H15Cl3O4 — CID 91694676

IUPAC1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl3O4/c1-9(2)5-6-21-13(19)3-4-14(20)22-15-11(17)7-10(16)8-12(15)18/h7-8H,1,3-6H2,2H3
InChIKeyWHCXJAWHCLQHMC-UHFFFAOYSA-N
MW365.64 g/mol
LogP4.84
Rot. Bonds7

About 1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate

1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate (PubChem CID 91694676) has the molecular formula C15H15Cl3O4 and a molecular weight of 365.64 g/mol. Its IUPAC name is 1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
PubChem CID91694676
Molecular FormulaC15H15Cl3O4
Molecular Weight365.64 g/mol
Exact Mass364.00
IUPAC Name1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl3O4/c1-9(2)5-6-21-13(19)3-4-14(20)22-15-11(17)7-10(16)8-12(15)18/h7-8H,1,3-6H2,2H3
InChIKeyWHCXJAWHCLQHMC-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.64
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The IUPAC name of 1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate (CID 91694676) is 1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The canonical SMILES for 1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The InChIKey is WHCXJAWHCLQHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3O4/c1-9(2)5-6-21-13(19)3-4-14(20)22-15-11(17)7-10(16)8-12(15)18/h7-8H,1,3-6H2,2H3.
What are the key properties of 1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate has a molecular weight of 365.64 g/mol, XLogP of 4.84, 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-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate is sourced from PubChem (CID 91694676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).