bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate

C46H62O8 — CID 66627159

IUPACbis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate
SMILESCC(C)C(=O)OC(Cc1ccccc1)C(C)(C)C(OC(=O)c1ccccc1C(=O)OC(C(C)C)C(C)(C)C(Cc1ccccc1)OC(=O)C(C)C)C(C)C
InChIInChI=1S/C46H62O8/c1-29(2)39(45(9,10)37(51-41(47)31(5)6)27-33-21-15-13-16-22-33)53-43(49)35-25-19-20-26-36(35)44(50)54-40(30(3)4)46(11,12)38(52-42(48)32(7)8)28-34-23-17-14-18-24-34/h13-26,29-32,37-40H,27-28H2,1-12H3
InChIKeyCCCHCOHMIRIWEP-UHFFFAOYSA-N
MW742.99 g/mol
LogP9.72
Rot. Bonds18

About bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate

bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate (PubChem CID 66627159) has the molecular formula C46H62O8 and a molecular weight of 742.99 g/mol. Its IUPAC name is bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate
PubChem CID66627159
Molecular FormulaC46H62O8
Molecular Weight742.99 g/mol
Exact Mass742.44
IUPAC Namebis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate
SMILESCC(C)C(=O)OC(Cc1ccccc1)C(C)(C)C(OC(=O)c1ccccc1C(=O)OC(C(C)C)C(C)(C)C(Cc1ccccc1)OC(=O)C(C)C)C(C)C
InChIInChI=1S/C46H62O8/c1-29(2)39(45(9,10)37(51-41(47)31(5)6)27-33-21-15-13-16-22-33)53-43(49)35-25-19-20-26-36(35)44(50)54-40(30(3)4)46(11,12)38(52-42(48)32(7)8)28-34-23-17-14-18-24-34/h13-26,29-32,37-40H,27-28H2,1-12H3
InChIKeyCCCHCOHMIRIWEP-UHFFFAOYSA-N
XLogP9.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.99
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
CID 67882160
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
(2R,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropanoyloxy)pentanoic acid
CID 147267326
1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate
CID 163676476
(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid
CID 102177244
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 67914393
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
[(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 121462821
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
ethylbenzene;methyl 2-methylpropanoate
CID 139213498

Frequently Asked Questions

What is the IUPAC name of bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate (CID 66627159) is bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate is CC(C)C(=O)OC(Cc1ccccc1)C(C)(C)C(OC(=O)c1ccccc1C(=O)OC(C(C)C)C(C)(C)C(Cc1ccccc1)OC(=O)C(C)C)C(C)C.
What is the InChIKey of bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate?
The InChIKey is CCCHCOHMIRIWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62O8/c1-29(2)39(45(9,10)37(51-41(47)31(5)6)27-33-21-15-13-16-22-33)53-43(49)35-25-19-20-26-36(35)44(50)54-40(30(3)4)46(11,12)38(52-42(48)32(7)8)28-34-23-17-14-18-24-34/h13-26,29-32,37-40H,27-28H2,1-12H3.
What are the key properties of bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate?
bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate has a molecular weight of 742.99 g/mol, XLogP of 9.72, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 66627159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).