methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate

C16H20O5 — CID 58785408

IUPACmethyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20O5/c1-12(2)15(17)21-11-5-4-10-20-14-8-6-13(7-9-14)16(18)19-3/h6-9H,1,4-5,10-11H2,2-3H3
InChIKeyPGLCPMZBIRCEAC-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.75
Rot. Bonds8

About methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate

methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate (PubChem CID 58785408) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
PubChem CID58785408
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20O5/c1-12(2)15(17)21-11-5-4-10-20-14-8-6-13(7-9-14)16(18)19-3/h6-9H,1,4-5,10-11H2,2-3H3
InChIKeyPGLCPMZBIRCEAC-UHFFFAOYSA-N
XLogP2.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.75
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'}

Analyze methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 159742028
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The IUPAC name of methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate (CID 58785408) is methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate.
What is the SMILES notation for methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The canonical SMILES for methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate is C=C(C)C(=O)OCCCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The InChIKey is PGLCPMZBIRCEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-12(2)15(17)21-11-5-4-10-20-14-8-6-13(7-9-14)16(18)19-3/h6-9H,1,4-5,10-11H2,2-3H3.
What are the key properties of methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate has a molecular weight of 292.33 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate is sourced from PubChem (CID 58785408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).