1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate

C17H18O4 — CID 143213528

IUPAC1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate
SMILESC=C/C=C(\C=C)COC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H18O4/c1-3-8-14(4-2)12-20-16(18)11-17(19)21-13-15-9-6-5-7-10-15/h3-10H,1-2,11-13H2/b14-8+
InChIKeyYGBIALCDDZQHSV-RIYZIHGNSA-N
MW286.33 g/mol
LogP2.96
Rot. Bonds8

About 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate

1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate (PubChem CID 143213528) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate.

Molecular Properties

Compound Name1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate
PubChem CID143213528
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate
SMILESC=C/C=C(\C=C)COC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H18O4/c1-3-8-14(4-2)12-20-16(18)11-17(19)21-13-15-9-6-5-7-10-15/h3-10H,1-2,11-13H2/b14-8+
InChIKeyYGBIALCDDZQHSV-RIYZIHGNSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid
CID 142284295
[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
CID 144668976
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate
CID 146358742
benzyl but-3-enoate
CID 11019385
benzyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N-ethylcarbamate
CID 143447868
benzyl (3E)-hexa-3,5-dienoate
CID 101344578
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid
CID 10106053
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate?
The IUPAC name of 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate (CID 143213528) is 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate.
What is the SMILES notation for 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate?
The canonical SMILES for 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate is C=C/C=C(\C=C)COC(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate?
The InChIKey is YGBIALCDDZQHSV-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H18O4/c1-3-8-14(4-2)12-20-16(18)11-17(19)21-13-15-9-6-5-7-10-15/h3-10H,1-2,11-13H2/b14-8+.
What are the key properties of 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate?
1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate has a molecular weight of 286.33 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate is sourced from PubChem (CID 143213528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).