4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid

C20H18O12 — CID 57022953

IUPAC4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid
SMILESC=CC(=O)OC(CC(=O)Oc1ccc(OC(=O)CC(OC(=O)C=C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C20H18O12/c1-3-15(21)31-13(19(25)26)9-17(23)29-11-5-7-12(8-6-11)30-18(24)10-14(20(27)28)32-16(22)4-2/h3-8,13-14H,1-2,9-10H2,(H,25,26)(H,27,28)
InChIKeyOTMNYQQPKUUZSY-UHFFFAOYSA-N
MW450.35 g/mol
LogP0.64
Rot. Bonds12

About 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid

4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid (PubChem CID 57022953) has the molecular formula C20H18O12 and a molecular weight of 450.35 g/mol. Its IUPAC name is 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid.

Molecular Properties

Compound Name4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid
PubChem CID57022953
Molecular FormulaC20H18O12
Molecular Weight450.35 g/mol
Exact Mass450.08
IUPAC Name4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid
SMILESC=CC(=O)OC(CC(=O)Oc1ccc(OC(=O)CC(OC(=O)C=C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C20H18O12/c1-3-15(21)31-13(19(25)26)9-17(23)29-11-5-7-12(8-6-11)30-18(24)10-14(20(27)28)32-16(22)4-2/h3-8,13-14H,1-2,9-10H2,(H,25,26)(H,27,28)
InChIKeyOTMNYQQPKUUZSY-UHFFFAOYSA-N
XLogP0.64
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid
CID 67856211
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
1-[4-[4-(1-prop-2-enoyloxyethyl)phenoxy]carbonyloxyphenyl]ethyl prop-2-enoate
CID 139655481
(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate
CID 58391865
(4-phenylphenyl) 3-prop-2-enoyloxypropanoate
CID 171768556
4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate
CID 134236400
[4-(2-oxoethyl)phenyl] prop-2-enoate
CID 141400952
phenyl 3-nitropent-4-enoate
CID 121272529
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
phenyl prop-2-enoate;triphenylene
CID 159225619
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid?
The IUPAC name of 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid (CID 57022953) is 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid.
What is the SMILES notation for 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid?
The canonical SMILES for 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid is C=CC(=O)OC(CC(=O)Oc1ccc(OC(=O)CC(OC(=O)C=C)C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid?
The InChIKey is OTMNYQQPKUUZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O12/c1-3-15(21)31-13(19(25)26)9-17(23)29-11-5-7-12(8-6-11)30-18(24)10-14(20(27)28)32-16(22)4-2/h3-8,13-14H,1-2,9-10H2,(H,25,26)(H,27,28).
What are the key properties of 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid?
4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid has a molecular weight of 450.35 g/mol, XLogP of 0.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carboxy-3-prop-2-enoyloxypropanoyl)oxyphenoxy]-4-oxo-2-prop-2-enoyloxybutanoic acid is sourced from PubChem (CID 57022953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).