1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate

C21H30O4 — CID 91719883

IUPAC1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
SMILESCC/C=C/CCOC(=O)c1ccccc1C(=O)OCCCCCCC
InChIInChI=1S/C21H30O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-10-14-18(19)20(22)24-16-12-8-6-4-2/h6,8,10-11,14-15H,3-5,7,9,12-13,16-17H2,1-2H3/b8-6+
InChIKeyAQLDBLFEFASKIT-SOFGYWHQSA-N
MW346.47 g/mol
LogP5.33
Rot. Bonds12

About 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate

1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate (PubChem CID 91719883) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
PubChem CID91719883
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
SMILESCC/C=C/CCOC(=O)c1ccccc1C(=O)OCCCCCCC
InChIInChI=1S/C21H30O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-10-14-18(19)20(22)24-16-12-8-6-4-2/h6,8,10-11,14-15H,3-5,7,9,12-13,16-17H2,1-2H3/b8-6+
InChIKeyAQLDBLFEFASKIT-SOFGYWHQSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.33
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

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
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate (CID 91719883) is 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate is CC/C=C/CCOC(=O)c1ccccc1C(=O)OCCCCCCC.
What is the InChIKey of 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate?
The InChIKey is AQLDBLFEFASKIT-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-10-14-18(19)20(22)24-16-12-8-6-4-2/h6,8,10-11,14-15H,3-5,7,9,12-13,16-17H2,1-2H3/b8-6+.
What are the key properties of 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate?
1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate has a molecular weight of 346.47 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).