bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate

C40H54O8 — CID 163511296

IUPACbis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate
SMILESCCC1CCC1CCCOC(=O)c1c(C)c(C)cc(C)c1OC(=O)C(=O)Oc1c(C)cc(C)c(C)c1C(=O)OCCCC1CCC1CC
InChIInChI=1S/C40H54O8/c1-9-29-15-17-31(29)13-11-19-45-37(41)33-27(7)23(3)21-25(5)35(33)47-39(43)40(44)48-36-26(6)22-24(4)28(8)34(36)38(42)46-20-12-14-32-18-16-30(32)10-2/h21-22,29-32H,9-20H2,1-8H3
InChIKeyDCXQSLZQXKYPMH-UHFFFAOYSA-N
MW662.86 g/mol
LogP8.79
Rot. Bonds14

About bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate

bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate (PubChem CID 163511296) has the molecular formula C40H54O8 and a molecular weight of 662.86 g/mol. Its IUPAC name is bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate.

Molecular Properties

Compound Namebis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate
PubChem CID163511296
Molecular FormulaC40H54O8
Molecular Weight662.86 g/mol
Exact Mass662.38
IUPAC Namebis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate
SMILESCCC1CCC1CCCOC(=O)c1c(C)c(C)cc(C)c1OC(=O)C(=O)Oc1c(C)cc(C)c(C)c1C(=O)OCCCC1CCC1CC
InChIInChI=1S/C40H54O8/c1-9-29-15-17-31(29)13-11-19-45-37(41)33-27(7)23(3)21-25(5)35(33)47-39(43)40(44)48-36-26(6)22-24(4)28(8)34(36)38(42)46-20-12-14-32-18-16-30(32)10-2/h21-22,29-32H,9-20H2,1-8H3
InChIKeyDCXQSLZQXKYPMH-UHFFFAOYSA-N
XLogP8.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate
CID 163654463
2-(2-ethylcyclobutyl)ethyl 2,3,5-trichlorobenzoate
CID 141304142
bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate
CID 87273456
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-(5-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272940
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate
CID 141304096
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
CID 87273210
2-O-[3,4,6-trichloro-2-[2-(2,5-dimethylcyclopentyl)ethoxycarbonyl]phenyl] 1-O-[3,4,6-trichloro-2-(4,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 88957969
1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate
CID 163930723
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822

Frequently Asked Questions

What is the IUPAC name of bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate?
The IUPAC name of bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate (CID 163511296) is bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate.
What is the SMILES notation for bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate?
The canonical SMILES for bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate is CCC1CCC1CCCOC(=O)c1c(C)c(C)cc(C)c1OC(=O)C(=O)Oc1c(C)cc(C)c(C)c1C(=O)OCCCC1CCC1CC.
What is the InChIKey of bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate?
The InChIKey is DCXQSLZQXKYPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O8/c1-9-29-15-17-31(29)13-11-19-45-37(41)33-27(7)23(3)21-25(5)35(33)47-39(43)40(44)48-36-26(6)22-24(4)28(8)34(36)38(42)46-20-12-14-32-18-16-30(32)10-2/h21-22,29-32H,9-20H2,1-8H3.
What are the key properties of bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate?
bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate has a molecular weight of 662.86 g/mol, XLogP of 8.79, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate is sourced from PubChem (CID 163511296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).