bis(3,5-dimethylphenyl) hexanedioate

C22H26O4 — CID 91711674

IUPACbis(3,5-dimethylphenyl) hexanedioate
SMILESCc1cc(C)cc(OC(=O)CCCCC(=O)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C22H26O4/c1-15-9-16(2)12-19(11-15)25-21(23)7-5-6-8-22(24)26-20-13-17(3)10-18(4)14-20/h9-14H,5-8H2,1-4H3
InChIKeyITXDCSBQGVMMRO-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.99
Rot. Bonds7

About bis(3,5-dimethylphenyl) hexanedioate

bis(3,5-dimethylphenyl) hexanedioate (PubChem CID 91711674) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is bis(3,5-dimethylphenyl) hexanedioate.

Molecular Properties

Compound Namebis(3,5-dimethylphenyl) hexanedioate
PubChem CID91711674
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namebis(3,5-dimethylphenyl) hexanedioate
SMILESCc1cc(C)cc(OC(=O)CCCCC(=O)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C22H26O4/c1-15-9-16(2)12-19(11-15)25-21(23)7-5-6-8-22(24)26-20-13-17(3)10-18(4)14-20/h9-14H,5-8H2,1-4H3
InChIKeyITXDCSBQGVMMRO-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.99
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

(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
CID 94263257
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
bis(4-methylphenyl) hexanedioate
CID 521615
bis(3-methylphenyl) pentanedioate
CID 70246036
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91733730
bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethylphenyl) hexanedioate?
The IUPAC name of bis(3,5-dimethylphenyl) hexanedioate (CID 91711674) is bis(3,5-dimethylphenyl) hexanedioate.
What is the SMILES notation for bis(3,5-dimethylphenyl) hexanedioate?
The canonical SMILES for bis(3,5-dimethylphenyl) hexanedioate is Cc1cc(C)cc(OC(=O)CCCCC(=O)Oc2cc(C)cc(C)c2)c1.
What is the InChIKey of bis(3,5-dimethylphenyl) hexanedioate?
The InChIKey is ITXDCSBQGVMMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-15-9-16(2)12-19(11-15)25-21(23)7-5-6-8-22(24)26-20-13-17(3)10-18(4)14-20/h9-14H,5-8H2,1-4H3.
What are the key properties of bis(3,5-dimethylphenyl) hexanedioate?
bis(3,5-dimethylphenyl) hexanedioate has a molecular weight of 354.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylphenyl) hexanedioate is sourced from PubChem (CID 91711674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).