3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate

C22H22O4 — CID 145376986

IUPAC3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
SMILESC/C=C\C=C(/CC)OC(=O)c1cccc(C(=O)Oc2ccc(C)cc2)c1
InChIInChI=1S/C22H22O4/c1-4-6-10-19(5-2)25-21(23)17-8-7-9-18(15-17)22(24)26-20-13-11-16(3)12-14-20/h4,6-15H,5H2,1-3H3/b6-4-,19-10+
InChIKeyGDWNQZUQMOJGMO-NSFRZYPPSA-N
MW350.41 g/mol
LogP5.24
Rot. Bonds6

About 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate

3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate (PubChem CID 145376986) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
PubChem CID145376986
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
SMILESC/C=C\C=C(/CC)OC(=O)c1cccc(C(=O)Oc2ccc(C)cc2)c1
InChIInChI=1S/C22H22O4/c1-4-6-10-19(5-2)25-21(23)17-8-7-9-18(15-17)22(24)26-20-13-11-16(3)12-14-20/h4,6-15H,5H2,1-3H3/b6-4-,19-10+
InChIKeyGDWNQZUQMOJGMO-NSFRZYPPSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate (CID 145376986) is 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate is C/C=C\C=C(/CC)OC(=O)c1cccc(C(=O)Oc2ccc(C)cc2)c1.
What is the InChIKey of 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate?
The InChIKey is GDWNQZUQMOJGMO-NSFRZYPPSA-N. The full InChI is InChI=1S/C22H22O4/c1-4-6-10-19(5-2)25-21(23)17-8-7-9-18(15-17)22(24)26-20-13-11-16(3)12-14-20/h4,6-15H,5H2,1-3H3/b6-4-,19-10+.
What are the key properties of 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate?
3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 145376986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).