1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate

C25H40O5 — CID 6424115

IUPAC1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCCC(CCCCC)CCOC
InChIInChI=1S/C25H40O5/c1-4-6-8-12-18-29-24(26)22-14-10-11-15-23(22)25(27)30-20-17-21(16-19-28-3)13-9-7-5-2/h10-11,14-15,21H,4-9,12-13,16-20H2,1-3H3
InChIKeyQDJFQXJUMVOAIQ-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.20
Rot. Bonds17

About 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate

1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate (PubChem CID 6424115) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate
PubChem CID6424115
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCCC(CCCCC)CCOC
InChIInChI=1S/C25H40O5/c1-4-6-8-12-18-29-24(26)22-14-10-11-15-23(22)25(27)30-20-17-21(16-19-28-3)13-9-7-5-2/h10-11,14-15,21H,4-9,12-13,16-20H2,1-3H3
InChIKeyQDJFQXJUMVOAIQ-UHFFFAOYSA-N
XLogP6.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate (CID 6424115) is 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OCCC(CCCCC)CCOC.
What is the InChIKey of 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate?
The InChIKey is QDJFQXJUMVOAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-4-6-8-12-18-29-24(26)22-14-10-11-15-23(22)25(27)30-20-17-21(16-19-28-3)13-9-7-5-2/h10-11,14-15,21H,4-9,12-13,16-20H2,1-3H3.
What are the key properties of 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate?
1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate has a molecular weight of 420.59 g/mol, XLogP of 6.20, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 6424115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).