dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate

C16H18O5 — CID 132551860

IUPACdimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate
SMILESCOC(=O)/C=C/C=C/CC(O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H18O5/c1-20-14(17)11-7-4-8-12-16(19,15(18)21-2)13-9-5-3-6-10-13/h3-11,19H,12H2,1-2H3/b8-4+,11-7+
InChIKeyCXBMFCMMBXBICP-RIALUSDFSA-N
MW290.32 g/mol
LogP1.72
Rot. Bonds6

About dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate

dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate (PubChem CID 132551860) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate
PubChem CID132551860
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namedimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate
SMILESCOC(=O)/C=C/C=C/CC(O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H18O5/c1-20-14(17)11-7-4-8-12-16(19,15(18)21-2)13-9-5-3-6-10-13/h3-11,19H,12H2,1-2H3/b8-4+,11-7+
InChIKeyCXBMFCMMBXBICP-RIALUSDFSA-N
XLogP1.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
methyl (2Z)-5,5-diphenylpenta-2,4-dienoate
CID 92534378
methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate
CID 23656504
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003
dimethyl octa-2,4,6-trienedioate
CID 5250542
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate
CID 102513497

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate?
The IUPAC name of dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate (CID 132551860) is dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate.
What is the SMILES notation for dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate?
The canonical SMILES for dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate is COC(=O)/C=C/C=C/CC(O)(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate?
The InChIKey is CXBMFCMMBXBICP-RIALUSDFSA-N. The full InChI is InChI=1S/C16H18O5/c1-20-14(17)11-7-4-8-12-16(19,15(18)21-2)13-9-5-3-6-10-13/h3-11,19H,12H2,1-2H3/b8-4+,11-7+.
What are the key properties of dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate?
dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate has a molecular weight of 290.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate is sourced from PubChem (CID 132551860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).