bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate

C42H62O10 — CID 58027900

IUPACbis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
SMILESCc1ccc(OCCCCCCOC(=O)CCCCCOC(=O)CCC(=O)OCCCCCC(=O)OCCCCCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C42H62O10/c1-35-19-23-37(24-20-35)47-29-11-3-5-13-31-49-39(43)17-9-7-15-33-51-41(45)27-28-42(46)52-34-16-8-10-18-40(44)50-32-14-6-4-12-30-48-38-25-21-36(2)22-26-38/h19-26H,3-18,27-34H2,1-2H3
InChIKeyVJPZXZWIBSUSID-UHFFFAOYSA-N
MW726.95 g/mol
LogP8.96
Rot. Bonds31

About bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate

bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate (PubChem CID 58027900) has the molecular formula C42H62O10 and a molecular weight of 726.95 g/mol. Its IUPAC name is bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate.

Molecular Properties

Compound Namebis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
PubChem CID58027900
Molecular FormulaC42H62O10
Molecular Weight726.95 g/mol
Exact Mass726.43
IUPAC Namebis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
SMILESCc1ccc(OCCCCCCOC(=O)CCCCCOC(=O)CCC(=O)OCCCCCC(=O)OCCCCCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C42H62O10/c1-35-19-23-37(24-20-35)47-29-11-3-5-13-31-49-39(43)17-9-7-15-33-51-41(45)27-28-42(46)52-34-16-8-10-18-40(44)50-32-14-6-4-12-30-48-38-25-21-36(2)22-26-38/h19-26H,3-18,27-34H2,1-2H3
InChIKeyVJPZXZWIBSUSID-UHFFFAOYSA-N
XLogP8.96
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
CID 58149715
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
N-iodo-5-(4-methylphenoxy)pentanamide
CID 146332162
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585

Frequently Asked Questions

What is the IUPAC name of bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate?
The IUPAC name of bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate (CID 58027900) is bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate.
What is the SMILES notation for bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate?
The canonical SMILES for bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate is Cc1ccc(OCCCCCCOC(=O)CCCCCOC(=O)CCC(=O)OCCCCCC(=O)OCCCCCCOc2ccc(C)cc2)cc1.
What is the InChIKey of bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate?
The InChIKey is VJPZXZWIBSUSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O10/c1-35-19-23-37(24-20-35)47-29-11-3-5-13-31-49-39(43)17-9-7-15-33-51-41(45)27-28-42(46)52-34-16-8-10-18-40(44)50-32-14-6-4-12-30-48-38-25-21-36(2)22-26-38/h19-26H,3-18,27-34H2,1-2H3.
What are the key properties of bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate?
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate has a molecular weight of 726.95 g/mol, XLogP of 8.96, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate is sourced from PubChem (CID 58027900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).