bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate

C34H50O4 — CID 71386574

IUPACbis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)CCCCC(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H50O4/c1-31(2,3)23-33(7,8)25-15-19-27(20-16-25)37-29(35)13-11-12-14-30(36)38-28-21-17-26(18-22-28)34(9,10)24-32(4,5)6/h15-22H,11-14,23-24H2,1-10H3
InChIKeySZONIHPQSYNFGK-UHFFFAOYSA-N
MW522.77 g/mol
LogP9.19
Rot. Bonds11

About bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate

bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate (PubChem CID 71386574) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate.

Molecular Properties

Compound Namebis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
PubChem CID71386574
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Namebis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)CCCCC(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H50O4/c1-31(2,3)23-33(7,8)25-15-19-27(20-16-25)37-29(35)13-11-12-14-30(36)38-28-21-17-26(18-22-28)34(9,10)24-32(4,5)6/h15-22H,11-14,23-24H2,1-10H3
InChIKeySZONIHPQSYNFGK-UHFFFAOYSA-N
XLogP9.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
CID 175284229
methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate
CID 58309812
bis(4-methylphenyl) hexanedioate
CID 521615
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
CID 71671870
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
phenyl 6,6-dimethylheptanoate
CID 67351142
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048
bis(4-methoxyphenyl) octanedioate
CID 89115465

Frequently Asked Questions

What is the IUPAC name of bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate?
The IUPAC name of bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate (CID 71386574) is bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate.
What is the SMILES notation for bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate?
The canonical SMILES for bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate is CC(C)(C)CC(C)(C)c1ccc(OC(=O)CCCCC(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate?
The InChIKey is SZONIHPQSYNFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O4/c1-31(2,3)23-33(7,8)25-15-19-27(20-16-25)37-29(35)13-11-12-14-30(36)38-28-21-17-26(18-22-28)34(9,10)24-32(4,5)6/h15-22H,11-14,23-24H2,1-10H3.
What are the key properties of bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate?
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate has a molecular weight of 522.77 g/mol, XLogP of 9.19, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate is sourced from PubChem (CID 71386574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).