3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate

C16H22O5 — CID 175430162

IUPAC3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H22O5/c1-11(2)16(17)21-10-6-7-12-8-9-13(18-3)15(20-5)14(12)19-4/h8-9H,1,6-7,10H2,2-5H3
InChIKeySOBNKQSWNNQHOQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.76
Rot. Bonds8

About 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate

3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate (PubChem CID 175430162) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
PubChem CID175430162
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H22O5/c1-11(2)16(17)21-10-6-7-12-8-9-13(18-3)15(20-5)14(12)19-4/h8-9H,1,6-7,10H2,2-5H3
InChIKeySOBNKQSWNNQHOQ-UHFFFAOYSA-N
XLogP2.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021269
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
3-(2,3-diethoxy-4-propylphenyl)propyl 2-methylprop-2-enoate
CID 151563185
3-(2-trimethoxysilylphenyl)propyl 2-methylprop-2-enoate
CID 174994672
3-anthracen-1-ylpropyl 2-methylprop-2-enoate
CID 164705675
3-(8-hydroxyquinolin-5-yl)propyl 2-methylprop-2-enoate
CID 151753034
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate
CID 170033763
CID 175978198
CID 175978198
3-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 159477201
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate (CID 175430162) is 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate?
The InChIKey is SOBNKQSWNNQHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-11(2)16(17)21-10-6-7-12-8-9-13(18-3)15(20-5)14(12)19-4/h8-9H,1,6-7,10H2,2-5H3.
What are the key properties of 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate?
3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate has a molecular weight of 294.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 175430162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).