ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate

C19H28O5 — CID 11660065

IUPACethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate
SMILESC=CC(CC(=O)OCC)c1cc(OC)c(C)cc1OC(C)(C)CO
InChIInChI=1S/C19H28O5/c1-7-14(10-18(21)23-8-2)15-11-16(22-6)13(3)9-17(15)24-19(4,5)12-20/h7,9,11,14,20H,1,8,10,12H2,2-6H3
InChIKeyGDFKNDZECMWFNL-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.38
Rot. Bonds9

About ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate

ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate (PubChem CID 11660065) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate
PubChem CID11660065
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nameethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate
SMILESC=CC(CC(=O)OCC)c1cc(OC)c(C)cc1OC(C)(C)CO
InChIInChI=1S/C19H28O5/c1-7-14(10-18(21)23-8-2)15-11-16(22-6)13(3)9-17(15)24-19(4,5)12-20/h7,9,11,14,20H,1,8,10,12H2,2-6H3
InChIKeyGDFKNDZECMWFNL-UHFFFAOYSA-N
XLogP3.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane
CID 164671207
3-amino-3-(4-methoxy-2,5-dimethylphenyl)-N,N-dimethylpropanamide
CID 116850294
1-methoxy-2-methyl-4-(2-methylbut-3-en-2-yloxy)-5-[(2R)-pent-4-en-2-yl]benzene
CID 177256799
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438
ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
CID 154714131
3-amino-3-(2,5-dimethoxy-4-methylphenyl)propanehydrazide
CID 116848790
4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116938499
ethyl 3-(2-chlorophenyl)-3-[(4-methoxy-2,5-dimethylphenyl)sulfonylamino]propanoate
CID 4018331
3-amino-3-(4-methoxy-2,5-dimethylphenyl)propanamide
CID 116850930
methyl 3-(2,5-dimethoxy-4-methylphenyl)-3-(methylamino)propanoate
CID 116955433
2-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)-2-methylbutan-1-ol
CID 116752360
2-(5-ethoxy-2-methoxy-4-methylphenyl)-2-methylpropan-1-ol
CID 117349596

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate?
The IUPAC name of ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate (CID 11660065) is ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate.
What is the SMILES notation for ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate?
The canonical SMILES for ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate is C=CC(CC(=O)OCC)c1cc(OC)c(C)cc1OC(C)(C)CO.
What is the InChIKey of ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate?
The InChIKey is GDFKNDZECMWFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-7-14(10-18(21)23-8-2)15-11-16(22-6)13(3)9-17(15)24-19(4,5)12-20/h7,9,11,14,20H,1,8,10,12H2,2-6H3.
What are the key properties of ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate?
ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate has a molecular weight of 336.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate is sourced from PubChem (CID 11660065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).