2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate

C22H30O6 — CID 163503491

IUPAC2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
SMILESCOc1ccc(/C=C/C=C/C(=O)OCCOCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30O6/c1-22(2,3)28-21(24)10-7-15-26-16-17-27-20(23)9-6-5-8-18-11-13-19(25-4)14-12-18/h5-6,8-9,11-14H,7,10,15-17H2,1-4H3/b8-5+,9-6+
InChIKeyRHSYFJBXXLWTMG-XVYDYJIPSA-N
MW390.48 g/mol
LogP3.95
Rot. Bonds11

About 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate

2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate (PubChem CID 163503491) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
PubChem CID163503491
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
SMILESCOc1ccc(/C=C/C=C/C(=O)OCCOCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30O6/c1-22(2,3)28-21(24)10-7-15-26-16-17-27-20(23)9-6-5-8-18-11-13-19(25-4)14-12-18/h5-6,8-9,11-14H,7,10,15-17H2,1-4H3/b8-5+,9-6+
InChIKeyRHSYFJBXXLWTMG-XVYDYJIPSA-N
XLogP3.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate (CID 163503491) is 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate is COc1ccc(/C=C/C=C/C(=O)OCCOCCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate?
The InChIKey is RHSYFJBXXLWTMG-XVYDYJIPSA-N. The full InChI is InChI=1S/C22H30O6/c1-22(2,3)28-21(24)10-7-15-26-16-17-27-20(23)9-6-5-8-18-11-13-19(25-4)14-12-18/h5-6,8-9,11-14H,7,10,15-17H2,1-4H3/b8-5+,9-6+.
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate?
2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate has a molecular weight of 390.48 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate is sourced from PubChem (CID 163503491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).