4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate

C22H34O5 — CID 139664490

IUPAC4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOCCCCOCCCCOc1ccccc1
InChIInChI=1S/C22H34O5/c1-20(2)22(23)27-19-11-9-17-25-15-7-6-14-24-16-8-10-18-26-21-12-4-3-5-13-21/h3-5,12-13H,1,6-11,14-19H2,2H3
InChIKeyRJRFEXHTHMROCG-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.56
Rot. Bonds17

About 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate

4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate (PubChem CID 139664490) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
PubChem CID139664490
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOCCCCOCCCCOc1ccccc1
InChIInChI=1S/C22H34O5/c1-20(2)22(23)27-19-11-9-17-25-15-7-6-14-24-16-8-10-18-26-21-12-4-3-5-13-21/h3-5,12-13H,1,6-11,14-19H2,2H3
InChIKeyRJRFEXHTHMROCG-UHFFFAOYSA-N
XLogP4.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.56
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

2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
[2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate
CID 155091866
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
2-[2-[3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 118333861
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate (CID 139664490) is 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOCCCCOCCCCOc1ccccc1.
What is the InChIKey of 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate?
The InChIKey is RJRFEXHTHMROCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-20(2)22(23)27-19-11-9-17-25-15-7-6-14-24-16-8-10-18-26-21-12-4-3-5-13-21/h3-5,12-13H,1,6-11,14-19H2,2H3.
What are the key properties of 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate?
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate has a molecular weight of 378.51 g/mol, XLogP of 4.56, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 139664490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).