1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate

C19H26O4 — CID 6423574

IUPAC1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCC=C(C)C
InChIInChI=1S/C19H26O4/c1-4-5-6-9-13-22-18(20)16-10-7-8-11-17(16)19(21)23-14-12-15(2)3/h7-8,10-12H,4-6,9,13-14H2,1-3H3
InChIKeyOMMIGMWVBFWZCP-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.55
Rot. Bonds9

About 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate

1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate (PubChem CID 6423574) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate
PubChem CID6423574
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCC=C(C)C
InChIInChI=1S/C19H26O4/c1-4-5-6-9-13-22-18(20)16-10-7-8-11-17(16)19(21)23-14-12-15(2)3/h7-8,10-12H,4-6,9,13-14H2,1-3H3
InChIKeyOMMIGMWVBFWZCP-UHFFFAOYSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423572
diicosyl benzene-1,2-dicarboxylate
CID 22491819
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
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate (CID 6423574) is 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OCC=C(C)C.
What is the InChIKey of 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate?
The InChIKey is OMMIGMWVBFWZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-5-6-9-13-22-18(20)16-10-7-8-11-17(16)19(21)23-14-12-15(2)3/h7-8,10-12H,4-6,9,13-14H2,1-3H3.
What are the key properties of 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate?
1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).