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

C29H48O4 — CID 91707456

IUPAC5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32-28(30)22-19-23-29(31)33-27-21-18-20-25(2)26(27)3/h18,20-21H,4-17,19,22-24H2,1-3H3
InChIKeyCDRUHGFXDLPXPA-UHFFFAOYSA-N
MW460.70 g/mol
LogP8.40
Rot. Bonds20

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

5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate (PubChem CID 91707456) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
PubChem CID91707456
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32-28(30)22-19-23-29(31)33-27-21-18-20-25(2)26(27)3/h18,20-21H,4-17,19,22-24H2,1-3H3
InChIKeyCDRUHGFXDLPXPA-UHFFFAOYSA-N
XLogP8.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.40
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-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-hexadecyl pentanedioate?
The IUPAC name of 5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate (CID 91707456) is 5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate.
What is the SMILES notation for 5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate?
The canonical SMILES for 5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(C)c1C.
What is the InChIKey of 5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate?
The InChIKey is CDRUHGFXDLPXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32-28(30)22-19-23-29(31)33-27-21-18-20-25(2)26(27)3/h18,20-21H,4-17,19,22-24H2,1-3H3.
What are the key properties of 5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate?
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate has a molecular weight of 460.70 g/mol, XLogP of 8.40, 20 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-hexadecyl pentanedioate is sourced from PubChem (CID 91707456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).