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

C18H26O4 — CID 91707487

IUPAC5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C18H26O4/c1-4-5-6-13-21-17(19)11-8-12-18(20)22-16-10-7-9-14(2)15(16)3/h7,9-10H,4-6,8,11-13H2,1-3H3
InChIKeyXTANKGMAMNBQER-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.11
Rot. Bonds9

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

5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate (PubChem CID 91707487) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
PubChem CID91707487
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C18H26O4/c1-4-5-6-13-21-17(19)11-8-12-18(20)22-16-10-7-9-14(2)15(16)3/h7,9-10H,4-6,8,11-13H2,1-3H3
InChIKeyXTANKGMAMNBQER-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.11
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-heptyl pentanedioate
CID 91707499
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
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-pentyl pentanedioate
CID 91708768
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-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate (CID 91707487) is 5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1C.
What is the InChIKey of 5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate?
The InChIKey is XTANKGMAMNBQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-5-6-13-21-17(19)11-8-12-18(20)22-16-10-7-9-14(2)15(16)3/h7,9-10H,4-6,8,11-13H2,1-3H3.
What are the key properties of 5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate?
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate has a molecular weight of 306.40 g/mol, XLogP of 4.11, 9 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-pentyl pentanedioate is sourced from PubChem (CID 91707487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).