10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate

C32H54O4 — CID 91711603

IUPAC10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C32H54O4/c1-4-5-6-7-8-9-10-11-12-15-18-21-27-35-31(33)25-19-16-13-14-17-20-26-32(34)36-30-24-22-23-28(2)29(30)3/h22-24H,4-21,25-27H2,1-3H3
InChIKeyNWGDIEYZLUMLST-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.57
Rot. Bonds23

About 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate

10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate (PubChem CID 91711603) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate.

Molecular Properties

Compound Name10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
PubChem CID91711603
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Name10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C32H54O4/c1-4-5-6-7-8-9-10-11-12-15-18-21-27-35-31(33)25-19-16-13-14-17-20-26-32(34)36-30-24-22-23-28(2)29(30)3/h22-24H,4-21,25-27H2,1-3H3
InChIKeyNWGDIEYZLUMLST-UHFFFAOYSA-N
XLogP9.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.57
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
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953

Frequently Asked Questions

What is the IUPAC name of 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate?
The IUPAC name of 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate (CID 91711603) is 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate.
What is the SMILES notation for 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate?
The canonical SMILES for 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate is CCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(C)c1C.
What is the InChIKey of 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate?
The InChIKey is NWGDIEYZLUMLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-4-5-6-7-8-9-10-11-12-15-18-21-27-35-31(33)25-19-16-13-14-17-20-26-32(34)36-30-24-22-23-28(2)29(30)3/h22-24H,4-21,25-27H2,1-3H3.
What are the key properties of 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate?
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate has a molecular weight of 502.78 g/mol, XLogP of 9.57, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate is sourced from PubChem (CID 91711603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).