bis(2,3-dimethylphenyl) decanedioate

C26H34O4 — CID 91711524

IUPACbis(2,3-dimethylphenyl) decanedioate
SMILESCc1cccc(OC(=O)CCCCCCCCC(=O)Oc2cccc(C)c2C)c1C
InChIInChI=1S/C26H34O4/c1-19-13-11-15-23(21(19)3)29-25(27)17-9-7-5-6-8-10-18-26(28)30-24-16-12-14-20(2)22(24)4/h11-16H,5-10,17-18H2,1-4H3
InChIKeyNSUYDWSSPHPGSL-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.55
Rot. Bonds11

About bis(2,3-dimethylphenyl) decanedioate

bis(2,3-dimethylphenyl) decanedioate (PubChem CID 91711524) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is bis(2,3-dimethylphenyl) decanedioate.

Molecular Properties

Compound Namebis(2,3-dimethylphenyl) decanedioate
PubChem CID91711524
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Namebis(2,3-dimethylphenyl) decanedioate
SMILESCc1cccc(OC(=O)CCCCCCCCC(=O)Oc2cccc(C)c2C)c1C
InChIInChI=1S/C26H34O4/c1-19-13-11-15-23(21(19)3)29-25(27)17-9-7-5-6-8-10-18-26(28)30-24-16-12-14-20(2)22(24)4/h11-16H,5-10,17-18H2,1-4H3
InChIKeyNSUYDWSSPHPGSL-UHFFFAOYSA-N
XLogP6.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.55
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

10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
bis(2,3-dimethylphenyl) carbonate
CID 23435013
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylphenyl) decanedioate?
The IUPAC name of bis(2,3-dimethylphenyl) decanedioate (CID 91711524) is bis(2,3-dimethylphenyl) decanedioate.
What is the SMILES notation for bis(2,3-dimethylphenyl) decanedioate?
The canonical SMILES for bis(2,3-dimethylphenyl) decanedioate is Cc1cccc(OC(=O)CCCCCCCCC(=O)Oc2cccc(C)c2C)c1C.
What is the InChIKey of bis(2,3-dimethylphenyl) decanedioate?
The InChIKey is NSUYDWSSPHPGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-19-13-11-15-23(21(19)3)29-25(27)17-9-7-5-6-8-10-18-26(28)30-24-16-12-14-20(2)22(24)4/h11-16H,5-10,17-18H2,1-4H3.
What are the key properties of bis(2,3-dimethylphenyl) decanedioate?
bis(2,3-dimethylphenyl) decanedioate has a molecular weight of 410.55 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylphenyl) decanedioate is sourced from PubChem (CID 91711524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).