6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate

C20H30O4 — CID 91711537

IUPAC6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate
SMILESCc1ccc(C)c(OC(=O)CCCCC(=O)OCCCC(C)C)c1
InChIInChI=1S/C20H30O4/c1-15(2)8-7-13-23-19(21)9-5-6-10-20(22)24-18-14-16(3)11-12-17(18)4/h11-12,14-15H,5-10,13H2,1-4H3
InChIKeyDTJLWQCFEDYGEO-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.75
Rot. Bonds10

About 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate

6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate (PubChem CID 91711537) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate.

Molecular Properties

Compound Name6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate
PubChem CID91711537
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate
SMILESCc1ccc(C)c(OC(=O)CCCCC(=O)OCCCC(C)C)c1
InChIInChI=1S/C20H30O4/c1-15(2)8-7-13-23-19(21)9-5-6-10-20(22)24-18-14-16(3)11-12-17(18)4/h11-12,14-15H,5-10,13H2,1-4H3
InChIKeyDTJLWQCFEDYGEO-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.75
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-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate
CID 91698814
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893
bis(4-methylpentyl) heptadecanedioate
CID 87117081
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
4-methylpentyl 16-methylheptadecanoate
CID 118937191
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
12-(4-methylpentoxy)-12-oxododecanoic acid
CID 174676411
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729629

Frequently Asked Questions

What is the IUPAC name of 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate?
The IUPAC name of 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate (CID 91711537) is 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate.
What is the SMILES notation for 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate?
The canonical SMILES for 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate is Cc1ccc(C)c(OC(=O)CCCCC(=O)OCCCC(C)C)c1.
What is the InChIKey of 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate?
The InChIKey is DTJLWQCFEDYGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-15(2)8-7-13-23-19(21)9-5-6-10-20(22)24-18-14-16(3)11-12-17(18)4/h11-12,14-15H,5-10,13H2,1-4H3.
What are the key properties of 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate?
6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate is sourced from PubChem (CID 91711537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).