dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate

C30H30O4 — CID 177390283

IUPACdimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C\C=C\c2ccccc2)C=C1
InChIInChI=1S/C30H30O4/c1-20(2)24-16-15-21(3)27-26(19-24)23(14-10-9-13-22-11-7-6-8-12-22)17-18-25(29(31)33-4)28(27)30(32)34-5/h6-20H,1-5H3/b13-9+,14-10-
InChIKeyIVXXYHZDUZXPNJ-ITAGJCAXSA-N
MW454.57 g/mol
LogP6.23
Rot. Bonds6

About dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate

dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate (PubChem CID 177390283) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
PubChem CID177390283
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Namedimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C\C=C\c2ccccc2)C=C1
InChIInChI=1S/C30H30O4/c1-20(2)24-16-15-21(3)27-26(19-24)23(14-10-9-13-22-11-7-6-8-12-22)17-18-25(29(31)33-4)28(27)30(32)34-5/h6-20H,1-5H3/b13-9+,14-10-
InChIKeyIVXXYHZDUZXPNJ-ITAGJCAXSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
CID 157407947
dimethyl 5,6,8-trimethyl-10-[(1E,3E)-4-phenylbuta-1,3-dienyl]heptalene-1,2-dicarboxylate
CID 100994300
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
dimethyl 8-tert-butyl-5,6-dimethyl-10-[(E)-2-phenylethenyl]heptalene-1,2-dicarboxylate
CID 100994292
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
dimethyl (1R)-1-[(1R)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102009209
3-phenylprop-2-enal;propan-2-ol
CID 158457423
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053

Frequently Asked Questions

What is the IUPAC name of dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate (CID 177390283) is dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C\C=C\c2ccccc2)C=C1.
What is the InChIKey of dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
The InChIKey is IVXXYHZDUZXPNJ-ITAGJCAXSA-N. The full InChI is InChI=1S/C30H30O4/c1-20(2)24-16-15-21(3)27-26(19-24)23(14-10-9-13-22-11-7-6-8-12-22)17-18-25(29(31)33-4)28(27)30(32)34-5/h6-20H,1-5H3/b13-9+,14-10-.
What are the key properties of dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate has a molecular weight of 454.57 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-methyl-5-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-7-propan-2-ylheptalene-1,2-dicarboxylate is sourced from PubChem (CID 177390283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).