[(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate

C22H22O4 — CID 170928665

IUPAC[(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate
SMILESC=C/C(=C\C=C\OC(=O)c1ccc(C)cc1)OC(=O)C1=CC[C@@H](C)C=C1
InChIInChI=1S/C22H22O4/c1-4-20(26-22(24)19-13-9-17(3)10-14-19)6-5-15-25-21(23)18-11-7-16(2)8-12-18/h4-9,11-15,17H,1,10H2,2-3H3/b15-5+,20-6+/t17-/m0/s1
InChIKeyTWKYTIODFCVFFJ-REICYWEFSA-N
MW350.41 g/mol
LogP4.80
Rot. Bonds6

About [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate

[(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate (PubChem CID 170928665) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate
PubChem CID170928665
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate
SMILESC=C/C(=C\C=C\OC(=O)c1ccc(C)cc1)OC(=O)C1=CC[C@@H](C)C=C1
InChIInChI=1S/C22H22O4/c1-4-20(26-22(24)19-13-9-17(3)10-14-19)6-5-15-25-21(23)18-11-7-16(2)8-12-18/h4-9,11-15,17H,1,10H2,2-3H3/b15-5+,20-6+/t17-/m0/s1
InChIKeyTWKYTIODFCVFFJ-REICYWEFSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.80
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,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076
[2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate
CID 143485707
[4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone
CID 163854210
ethane;1-methyl-4-[(Z)-2-(4-methylcyclohexa-1,5-dien-1-yl)-1-(4-propan-2-ylphenyl)ethenyl]benzene
CID 143084783
ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate
CID 163757063
[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate
CID 135270665
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[(3E)-hexa-1,3,5-trien-3-yl] benzoate
CID 144601152
[(1E)-buta-1,3-dienyl] 4-iodobenzoate
CID 172553888
5-methyl-2-pent-2-en-3-ylcyclohexa-1,3-diene
CID 123584531
prop-2-enoic acid;1,4-xylene
CID 67822281

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate?
The IUPAC name of [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate (CID 170928665) is [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate.
What is the SMILES notation for [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate?
The canonical SMILES for [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate is C=C/C(=C\C=C\OC(=O)c1ccc(C)cc1)OC(=O)C1=CC[C@@H](C)C=C1.
What is the InChIKey of [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate?
The InChIKey is TWKYTIODFCVFFJ-REICYWEFSA-N. The full InChI is InChI=1S/C22H22O4/c1-4-20(26-22(24)19-13-9-17(3)10-14-19)6-5-15-25-21(23)18-11-7-16(2)8-12-18/h4-9,11-15,17H,1,10H2,2-3H3/b15-5+,20-6+/t17-/m0/s1.
What are the key properties of [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate?
[(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate has a molecular weight of 350.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate is sourced from PubChem (CID 170928665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).