dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate

C17H18O6 — CID 170020960

IUPACdimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
SMILESCOC(=O)CC(OC(=O)/C=C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C17H18O6/c1-21-16(19)12-14(17(20)22-2)23-15(18)11-7-6-10-13-8-4-3-5-9-13/h3-11,14H,12H2,1-2H3/b10-6+,11-7+
InChIKeyPTWOZEQFHUZQGO-JMQWPVDRSA-N
MW318.33 g/mol
LogP1.90
Rot. Bonds7

About dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate

dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate (PubChem CID 170020960) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
PubChem CID170020960
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namedimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
SMILESCOC(=O)CC(OC(=O)/C=C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C17H18O6/c1-21-16(19)12-14(17(20)22-2)23-15(18)11-7-6-10-13-8-4-3-5-9-13/h3-11,14H,12H2,1-2H3/b10-6+,11-7+
InChIKeyPTWOZEQFHUZQGO-JMQWPVDRSA-N
XLogP1.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 168973637
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate
CID 139291982
acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate
CID 22731468
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
CID 157407947
5-methoxy-5-oxo-4-(5-phenylpenta-2,4-dienoylamino)pentanoic acid
CID 123498483
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate?
The IUPAC name of dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate (CID 170020960) is dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate.
What is the SMILES notation for dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate?
The canonical SMILES for dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate is COC(=O)CC(OC(=O)/C=C/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate?
The InChIKey is PTWOZEQFHUZQGO-JMQWPVDRSA-N. The full InChI is InChI=1S/C17H18O6/c1-21-16(19)12-14(17(20)22-2)23-15(18)11-7-6-10-13-8-4-3-5-9-13/h3-11,14H,12H2,1-2H3/b10-6+,11-7+.
What are the key properties of dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate?
dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate has a molecular weight of 318.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate is sourced from PubChem (CID 170020960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).