1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate

C20H22O4 — CID 91737088

IUPAC1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H22O4/c1-2-3-4-8-14-23-19(21)16-10-9-11-17(15-16)20(22)24-18-12-6-5-7-13-18/h5-7,9-13,15H,2-4,8,14H2,1H3
InChIKeyGUULQGRNOYOINS-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.64
Rot. Bonds8

About 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate

1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate (PubChem CID 91737088) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
PubChem CID91737088
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H22O4/c1-2-3-4-8-14-23-19(21)16-10-9-11-17(15-16)20(22)24-18-12-6-5-7-13-18/h5-7,9-13,15H,2-4,8,14H2,1H3
InChIKeyGUULQGRNOYOINS-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.64
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

3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740425
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
hexyl benzoate
CID 23235
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate (CID 91737088) is 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate is CCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate?
The InChIKey is GUULQGRNOYOINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-2-3-4-8-14-23-19(21)16-10-9-11-17(15-16)20(22)24-18-12-6-5-7-13-18/h5-7,9-13,15H,2-4,8,14H2,1H3.
What are the key properties of 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate?
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91737088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).