2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate

C17H22O4 — CID 11737844

IUPAC2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate
SMILESCOc1ccc(OC)c(C=C=C(C)C(=O)OCC(C)C)c1
InChIInChI=1S/C17H22O4/c1-12(2)11-21-17(18)13(3)6-7-14-10-15(19-4)8-9-16(14)20-5/h7-10,12H,11H2,1-5H3
InChIKeyPYDQSAGCRZGKIL-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.46
Rot. Bonds6

About 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate

2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate (PubChem CID 11737844) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate.

Molecular Properties

Compound Name2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate
PubChem CID11737844
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate
SMILESCOc1ccc(OC)c(C=C=C(C)C(=O)OCC(C)C)c1
InChIInChI=1S/C17H22O4/c1-12(2)11-21-17(18)13(3)6-7-14-10-15(19-4)8-9-16(14)20-5/h7-10,12H,11H2,1-5H3
InChIKeyPYDQSAGCRZGKIL-UHFFFAOYSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
2-methylpropyl 2-methylpenta-2,3-dienoate
CID 174631316
ethyl 4-(4-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 11253262
(E)-5-(2,5-dimethoxyphenyl)pent-4-en-1-amine
CID 95444282
2-methylpropyl (E)-3-(3-hydroxy-2,4-dimethoxyphenyl)-2-methylprop-2-enoate
CID 11687938
N-[4-(2,5-dimethoxyphenyl)but-3-enyl]acetamide
CID 170488942
1,4-dimethoxy-2-[(E)-3-methylbut-1-enyl]benzene
CID 130417604
(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106454077
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
CID 5468999
4-(2,5-dimethoxyphenyl)but-3-en-1-ol
CID 170476817
1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylpentan-3-yl)methanimine
CID 10539917

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate?
The IUPAC name of 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate (CID 11737844) is 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate.
What is the SMILES notation for 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate?
The canonical SMILES for 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate is COc1ccc(OC)c(C=C=C(C)C(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate?
The InChIKey is PYDQSAGCRZGKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-12(2)11-21-17(18)13(3)6-7-14-10-15(19-4)8-9-16(14)20-5/h7-10,12H,11H2,1-5H3.
What are the key properties of 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate?
2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate has a molecular weight of 290.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2,5-dimethoxyphenyl)-2-methylbuta-2,3-dienoate is sourced from PubChem (CID 11737844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).