5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate

C20H30O4 — CID 91707499

IUPAC5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C20H30O4/c1-4-5-6-7-8-15-23-19(21)13-10-14-20(22)24-18-12-9-11-16(2)17(18)3/h9,11-12H,4-8,10,13-15H2,1-3H3
InChIKeyQXSVSWFDZFDGOV-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.89
Rot. Bonds11

About 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate

5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate (PubChem CID 91707499) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
PubChem CID91707499
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C20H30O4/c1-4-5-6-7-8-15-23-19(21)13-10-14-20(22)24-18-12-9-11-16(2)17(18)3/h9,11-12H,4-8,10,13-15H2,1-3H3
InChIKeyQXSVSWFDZFDGOV-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.89
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

5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate?
The IUPAC name of 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate (CID 91707499) is 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate.
What is the SMILES notation for 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate?
The canonical SMILES for 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate is CCCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1C.
What is the InChIKey of 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate?
The InChIKey is QXSVSWFDZFDGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-5-6-7-8-15-23-19(21)13-10-14-20(22)24-18-12-9-11-16(2)17(18)3/h9,11-12H,4-8,10,13-15H2,1-3H3.
What are the key properties of 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate?
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate is sourced from PubChem (CID 91707499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).