[3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate

C16H14O6 — CID 140692483

IUPAC[3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate
SMILESCC(=O)C=CC(=O)Oc1cccc(OC(=O)C=CC(C)=O)c1
InChIInChI=1S/C16H14O6/c1-11(17)6-8-15(19)21-13-4-3-5-14(10-13)22-16(20)9-7-12(2)18/h3-10H,1-2H3
InChIKeyUMVGNWNVHLCPQU-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.79
Rot. Bonds6

About [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate

[3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate (PubChem CID 140692483) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate.

Molecular Properties

Compound Name[3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate
PubChem CID140692483
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name[3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate
SMILESCC(=O)C=CC(=O)Oc1cccc(OC(=O)C=CC(C)=O)c1
InChIInChI=1S/C16H14O6/c1-11(17)6-8-15(19)21-13-4-3-5-14(10-13)22-16(20)9-7-12(2)18/h3-10H,1-2H3
InChIKeyUMVGNWNVHLCPQU-UHFFFAOYSA-N
XLogP1.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
CID 123755689
(3-methoxyphenyl) 3-ethoxyprop-2-enoate
CID 131843622
4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
CID 130411741
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901

Frequently Asked Questions

What is the IUPAC name of [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate?
The IUPAC name of [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate (CID 140692483) is [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate.
What is the SMILES notation for [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate?
The canonical SMILES for [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate is CC(=O)C=CC(=O)Oc1cccc(OC(=O)C=CC(C)=O)c1.
What is the InChIKey of [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate?
The InChIKey is UMVGNWNVHLCPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-11(17)6-8-15(19)21-13-4-3-5-14(10-13)22-16(20)9-7-12(2)18/h3-10H,1-2H3.
What are the key properties of [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate?
[3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate has a molecular weight of 302.28 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate is sourced from PubChem (CID 140692483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).