(3,5-dimethylphenyl) 4-heptoxybenzoate

C22H28O3 — CID 23011864

IUPAC(3,5-dimethylphenyl) 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H28O3/c1-4-5-6-7-8-13-24-20-11-9-19(10-12-20)22(23)25-21-15-17(2)14-18(3)16-21/h9-12,14-16H,4-8,13H2,1-3H3
InChIKeyFDATWLCDSGAABD-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.87
Rot. Bonds9

About (3,5-dimethylphenyl) 4-heptoxybenzoate

(3,5-dimethylphenyl) 4-heptoxybenzoate (PubChem CID 23011864) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-heptoxybenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-heptoxybenzoate
PubChem CID23011864
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(3,5-dimethylphenyl) 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H28O3/c1-4-5-6-7-8-13-24-20-11-9-19(10-12-20)22(23)25-21-15-17(2)14-18(3)16-21/h9-12,14-16H,4-8,13H2,1-3H3
InChIKeyFDATWLCDSGAABD-UHFFFAOYSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736924
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735468
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-heptoxybenzoate?
The IUPAC name of (3,5-dimethylphenyl) 4-heptoxybenzoate (CID 23011864) is (3,5-dimethylphenyl) 4-heptoxybenzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-heptoxybenzoate?
The canonical SMILES for (3,5-dimethylphenyl) 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1.
What is the InChIKey of (3,5-dimethylphenyl) 4-heptoxybenzoate?
The InChIKey is FDATWLCDSGAABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-4-5-6-7-8-13-24-20-11-9-19(10-12-20)22(23)25-21-15-17(2)14-18(3)16-21/h9-12,14-16H,4-8,13H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl) 4-heptoxybenzoate?
(3,5-dimethylphenyl) 4-heptoxybenzoate has a molecular weight of 340.46 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 4-heptoxybenzoate is sourced from PubChem (CID 23011864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).