4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid

C18H22O8 — CID 20588159

IUPAC4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid
SMILESC=CC(=O)OCCOCC(COC(=O)CCC(=O)O)Oc1ccccc1
InChIInChI=1S/C18H22O8/c1-2-17(21)24-11-10-23-12-15(26-14-6-4-3-5-7-14)13-25-18(22)9-8-16(19)20/h2-7,15H,1,8-13H2,(H,19,20)
InChIKeyFUWPFVPZEYRQFX-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.59
Rot. Bonds13

About 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid

4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid (PubChem CID 20588159) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid
PubChem CID20588159
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid
SMILESC=CC(=O)OCCOCC(COC(=O)CCC(=O)O)Oc1ccccc1
InChIInChI=1S/C18H22O8/c1-2-17(21)24-11-10-23-12-15(26-14-6-4-3-5-7-14)13-25-18(22)9-8-16(19)20/h2-7,15H,1,8-13H2,(H,19,20)
InChIKeyFUWPFVPZEYRQFX-UHFFFAOYSA-N
XLogP1.59
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate
CID 175485173
[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159786744
(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
CID 159802316
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid
CID 172861993
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
2-(2-phenoxy-2-prop-2-enoyloxyethoxy)ethyl 2-methylprop-2-enoate
CID 139674274
4-[2-[1-[1-[1-[1-[1-[2-[bis[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]ethyl]amino]ethoxy]-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxyethoxy]-4-oxobutanoic acid
CID 154599769
3-(2-prop-2-enoyloxyethoxymethoxy)propanoic acid
CID 20793408
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phenoxyethanol;prop-2-enoic acid
CID 67882500
2-(1-phenoxyundecan-2-yloxy)ethyl prop-2-enoate
CID 69414913

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid (CID 20588159) is 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid is C=CC(=O)OCCOCC(COC(=O)CCC(=O)O)Oc1ccccc1.
What is the InChIKey of 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid?
The InChIKey is FUWPFVPZEYRQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8/c1-2-17(21)24-11-10-23-12-15(26-14-6-4-3-5-7-14)13-25-18(22)9-8-16(19)20/h2-7,15H,1,8-13H2,(H,19,20).
What are the key properties of 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid?
4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid has a molecular weight of 366.37 g/mol, XLogP of 1.59, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid is sourced from PubChem (CID 20588159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).