1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate

C25H32O5 — CID 91739473

IUPAC1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2OC(C)C)c1
InChIInChI=1S/C25H32O5/c1-4-5-6-7-8-11-17-28-24(26)20-13-12-14-21(18-20)25(27)30-23-16-10-9-15-22(23)29-19(2)3/h9-10,12-16,18-19H,4-8,11,17H2,1-3H3
InChIKeyUDBOJJAWJINVCQ-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.21
Rot. Bonds12

About 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate

1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate (PubChem CID 91739473) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate
PubChem CID91739473
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2OC(C)C)c1
InChIInChI=1S/C25H32O5/c1-4-5-6-7-8-11-17-28-24(26)20-13-12-14-21(18-20)25(27)30-23-16-10-9-15-22(23)29-19(2)3/h9-10,12-16,18-19H,4-8,11,17H2,1-3H3
InChIKeyUDBOJJAWJINVCQ-UHFFFAOYSA-N
XLogP6.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate
CID 91741770
3-O-(2-fluorophenyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91737102
3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91742982
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91736996
1-O-heptyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738463
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate (CID 91739473) is 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate is CCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2OC(C)C)c1.
What is the InChIKey of 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate?
The InChIKey is UDBOJJAWJINVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-4-5-6-7-8-11-17-28-24(26)20-13-12-14-21(18-20)25(27)30-23-16-10-9-15-22(23)29-19(2)3/h9-10,12-16,18-19H,4-8,11,17H2,1-3H3.
What are the key properties of 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate?
1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate has a molecular weight of 412.53 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91739473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).