bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate

C34H36Cl6O8 — CID 87273163

IUPACbis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
SMILESCCC(C)C1CCC1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1CCC1C(C)CC
InChIInChI=1S/C34H36Cl6O8/c1-5-15(3)19-9-7-17(19)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-18-8-10-20(18)16(4)6-2/h11-12,15-20H,5-10,13-14H2,1-4H3
InChIKeyCMNHEVVVEJBJBI-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.58
Rot. Bonds12

About bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate

bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate (PubChem CID 87273163) has the molecular formula C34H36Cl6O8 and a molecular weight of 785.37 g/mol. Its IUPAC name is bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate.

Molecular Properties

Compound Namebis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
PubChem CID87273163
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
SMILESCCC(C)C1CCC1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1CCC1C(C)CC
InChIInChI=1S/C34H36Cl6O8/c1-5-15(3)19-9-7-17(19)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-18-8-10-20(18)16(4)6-2/h11-12,15-20H,5-10,13-14H2,1-4H3
InChIKeyCMNHEVVVEJBJBI-UHFFFAOYSA-N
XLogP10.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.37
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate?
The IUPAC name of bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate (CID 87273163) is bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate.
What is the SMILES notation for bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate?
The canonical SMILES for bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate is CCC(C)C1CCC1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1CCC1C(C)CC.
What is the InChIKey of bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate?
The InChIKey is CMNHEVVVEJBJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-5-15(3)19-9-7-17(19)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-18-8-10-20(18)16(4)6-2/h11-12,15-20H,5-10,13-14H2,1-4H3.
What are the key properties of bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate?
bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.58, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate is sourced from PubChem (CID 87273163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).