1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate

C27H34O6 — CID 28124

IUPAC1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
SMILESCC(C)C(=O)OCC(C)(C)C(OC(=O)c1ccccc1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C27H34O6/c1-18(2)23(27(5,6)17-32-24(28)19(3)4)33-26(30)22-15-11-10-14-21(22)25(29)31-16-20-12-8-7-9-13-20/h7-15,18-19,23H,16-17H2,1-6H3
InChIKeyHPZSSCRWFLKGOG-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.45
Rot. Bonds10

About 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate

1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate (PubChem CID 28124) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
PubChem CID28124
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
SMILESCC(C)C(=O)OCC(C)(C)C(OC(=O)c1ccccc1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C27H34O6/c1-18(2)23(27(5,6)17-32-24(28)19(3)4)33-26(30)22-15-11-10-14-21(22)25(29)31-16-20-12-8-7-9-13-20/h7-15,18-19,23H,16-17H2,1-6H3
InChIKeyHPZSSCRWFLKGOG-UHFFFAOYSA-N
XLogP5.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Dipropyl phthalate
CID 8559
Monobutyl phthalate
CID 8575

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate (CID 28124) is 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate is CC(C)C(=O)OCC(C)(C)C(OC(=O)c1ccccc1C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate?
The InChIKey is HPZSSCRWFLKGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O6/c1-18(2)23(27(5,6)17-32-24(28)19(3)4)33-26(30)22-15-11-10-14-21(22)25(29)31-16-20-12-8-7-9-13-20/h7-15,18-19,23H,16-17H2,1-6H3.
What are the key properties of 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate?
1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate has a molecular weight of 454.56 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 28124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).