[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate

C24H22O4 — CID 155031076

IUPAC[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
SMILESC=C/C(=C\C=C(/C=C)OC(=O)c1ccc(C)cc1)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H22O4/c1-5-21(27-23(25)19-11-7-17(3)8-12-19)15-16-22(6-2)28-24(26)20-13-9-18(4)10-14-20/h5-16H,1-2H2,3-4H3/b21-15+,22-16+
InChIKeyJHICYSCXEMSMLB-YHARCJFQSA-N
MW374.44 g/mol
LogP5.46
Rot. Bonds7

About [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate

[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate (PubChem CID 155031076) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
PubChem CID155031076
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
SMILESC=C/C(=C\C=C(/C=C)OC(=O)c1ccc(C)cc1)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H22O4/c1-5-21(27-23(25)19-11-7-17(3)8-12-19)15-16-22(6-2)28-24(26)20-13-9-18(4)10-14-20/h5-16H,1-2H2,3-4H3/b21-15+,22-16+
InChIKeyJHICYSCXEMSMLB-YHARCJFQSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-hexa-1,3,5-trien-3-yl] benzoate
CID 144601152
[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate
CID 135270665
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
carbonofluoridoyl 4-methylbenzoate
CID 143461298
[(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate
CID 170928665
1-(4-methylbenzoyl)oxyethenylphosphonic acid
CID 141115940
[4-(1-prop-2-enoyloxyethenoxy)phenyl] 4-methylbenzoate
CID 153069318
prop-2-enoic acid;1,4-xylene
CID 67822281
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
but-3-enyl 4-methylbenzoate
CID 13040417
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate?
The IUPAC name of [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate (CID 155031076) is [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate?
The canonical SMILES for [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate is C=C/C(=C\C=C(/C=C)OC(=O)c1ccc(C)cc1)OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate?
The InChIKey is JHICYSCXEMSMLB-YHARCJFQSA-N. The full InChI is InChI=1S/C24H22O4/c1-5-21(27-23(25)19-11-7-17(3)8-12-19)15-16-22(6-2)28-24(26)20-13-9-18(4)10-14-20/h5-16H,1-2H2,3-4H3/b21-15+,22-16+.
What are the key properties of [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate?
[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate has a molecular weight of 374.44 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate is sourced from PubChem (CID 155031076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).