dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate

C29H28O4 — CID 100994300

IUPACdimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C(C)C2=C(C)C=C(C)C=C(/C=C/C=C/c3ccccc3)C2=C1C(=O)OC
InChIInChI=1S/C29H28O4/c1-19-17-21(3)25-20(2)15-16-24(28(30)32-4)27(29(31)33-5)26(25)23(18-19)14-10-9-13-22-11-7-6-8-12-22/h6-18H,1-5H3/b13-9+,14-10+
InChIKeyATQCHVKOGXQCRH-UTLPMFLDSA-N
MW440.54 g/mol
LogP5.99
Rot. Bonds5

About dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate

dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate (PubChem CID 100994300) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate
PubChem CID100994300
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Namedimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C(C)C2=C(C)C=C(C)C=C(/C=C/C=C/c3ccccc3)C2=C1C(=O)OC
InChIInChI=1S/C29H28O4/c1-19-17-21(3)25-20(2)15-16-24(28(30)32-4)27(29(31)33-5)26(25)23(18-19)14-10-9-13-22-11-7-6-8-12-22/h6-18H,1-5H3/b13-9+,14-10+
InChIKeyATQCHVKOGXQCRH-UTLPMFLDSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate
CID 100994292
dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 177390283
4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
methyl 5-methyl-2-(2-phenylethenyl)-1,3-oxazole-4-carboxylate
CID 139896442
furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
CID 157407947
methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
CID 11514500
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate
CID 102420829
methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
CID 12619210
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
2-methoxy-N-(2-phenylethenyl)acetamide
CID 174718522

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate (CID 100994300) is dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate is COC(=O)C1=CC=C(C)C2=C(C)C=C(C)C=C(/C=C/C=C/c3ccccc3)C2=C1C(=O)OC.
What is the InChIKey of dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate?
The InChIKey is ATQCHVKOGXQCRH-UTLPMFLDSA-N. The full InChI is InChI=1S/C29H28O4/c1-19-17-21(3)25-20(2)15-16-24(28(30)32-4)27(29(31)33-5)26(25)23(18-19)14-10-9-13-22-11-7-6-8-12-22/h6-18H,1-5H3/b13-9+,14-10+.
What are the key properties of dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate?
dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate has a molecular weight of 440.54 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate is sourced from PubChem (CID 100994300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).