2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate

C25H40O4 — CID 174405948

IUPAC2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(CCCCCCCC)cc1C(=O)OC
InChIInChI=1S/C25H40O4/c1-4-6-8-10-12-14-16-21-17-18-22(23(20-21)24(26)28-3)25(27)29-19-15-13-11-9-7-5-2/h17-18,20H,4-16,19H2,1-3H3
InChIKeyWVRQBFJHVZIEPV-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.89
Rot. Bonds16

About 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate

2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate (PubChem CID 174405948) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
PubChem CID174405948
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(CCCCCCCC)cc1C(=O)OC
InChIInChI=1S/C25H40O4/c1-4-6-8-10-12-14-16-21-17-18-22(23(20-21)24(26)28-3)25(27)29-19-15-13-11-9-7-5-2/h17-18,20H,4-16,19H2,1-3H3
InChIKeyWVRQBFJHVZIEPV-UHFFFAOYSA-N
XLogP6.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174516879
3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid
CID 174894670
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 2-chloro-4-pentylbenzoate
CID 154455158
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate (CID 174405948) is 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccc(CCCCCCCC)cc1C(=O)OC.
What is the InChIKey of 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate?
The InChIKey is WVRQBFJHVZIEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-6-8-10-12-14-16-21-17-18-22(23(20-21)24(26)28-3)25(27)29-19-15-13-11-9-7-5-2/h17-18,20H,4-16,19H2,1-3H3.
What are the key properties of 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate?
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.89, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 174405948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).