4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate

C21H24O4 — CID 91735468

IUPAC4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H24O4/c1-4-5-6-11-24-20(22)17-7-9-18(10-8-17)21(23)25-19-13-15(2)12-16(3)14-19/h7-10,12-14H,4-6,11H2,1-3H3
InChIKeyBVXVUNGPISHGAV-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.87
Rot. Bonds7

About 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate

4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate (PubChem CID 91735468) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
PubChem CID91735468
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H24O4/c1-4-5-6-11-24-20(22)17-7-9-18(10-8-17)21(23)25-19-13-15(2)12-16(3)14-19/h7-10,12-14H,4-6,11H2,1-3H3
InChIKeyBVXVUNGPISHGAV-UHFFFAOYSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.87
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

4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736924
(3,5-dimethylphenyl) 4-heptoxybenzoate
CID 23011864
triacontyl 4-methylbenzoate
CID 151561667
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate
CID 58757911
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179326
tetradecyl 4-aminobenzoate
CID 66970570
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate (CID 91735468) is 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate is CCCCCOC(=O)c1ccc(C(=O)Oc2cc(C)cc(C)c2)cc1.
What is the InChIKey of 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate?
The InChIKey is BVXVUNGPISHGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-5-6-11-24-20(22)17-7-9-18(10-8-17)21(23)25-19-13-15(2)12-16(3)14-19/h7-10,12-14H,4-6,11H2,1-3H3.
What are the key properties of 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate?
4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate has a molecular weight of 340.42 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91735468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).