2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate

C16H22O4 — CID 175410101

IUPAC2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1cc(C)ccc1C(=O)OC
InChIInChI=1S/C16H22O4/c1-4-5-6-7-10-20-16(18)14-11-12(2)8-9-13(14)15(17)19-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyIUWHQIOUUIMRSP-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.52
Rot. Bonds7

About 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate

2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate (PubChem CID 175410101) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
PubChem CID175410101
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1cc(C)ccc1C(=O)OC
InChIInChI=1S/C16H22O4/c1-4-5-6-7-10-20-16(18)14-11-12(2)8-9-13(14)15(17)19-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyIUWHQIOUUIMRSP-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.52
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

1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
decyl 2-amino-5-methylbenzoate
CID 65455832
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
CID 172705473
CID 172705473
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate (CID 175410101) is 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate is CCCCCCOC(=O)c1cc(C)ccc1C(=O)OC.
What is the InChIKey of 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate?
The InChIKey is IUWHQIOUUIMRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-5-6-7-10-20-16(18)14-11-12(2)8-9-13(14)15(17)19-3/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate?
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 175410101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).