(Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid

C12H16O6 — CID 139924844

IUPAC(Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid
SMILESC=COC=C(C)OC(C)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H16O6/c1-4-16-7-9(2)18-10(3)8-17-12(15)6-5-11(13)14/h4-7,10H,1,8H2,2-3H3,(H,13,14)/b6-5-,9-7?
InChIKeyPXVRRRNNEKRPTQ-SQYRMKJNSA-N
MW256.25 g/mol
LogP1.60
Rot. Bonds8

About (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid

(Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid (PubChem CID 139924844) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid
PubChem CID139924844
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid
SMILESC=COC=C(C)OC(C)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H16O6/c1-4-16-7-9(2)18-10(3)8-17-12(15)6-5-11(13)14/h4-7,10H,1,8H2,2-3H3,(H,13,14)/b6-5-,9-7?
InChIKeyPXVRRRNNEKRPTQ-SQYRMKJNSA-N
XLogP1.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-2-oxoacetic acid
CID 139924880
2-(1-ethenoxyprop-1-en-2-yloxy)propyl 2-oxopropanoate
CID 139924913
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045
(Z)-4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]-4-oxobut-2-enoic acid
CID 87307378
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 91078384
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
(E)-but-2-enedioic acid;ethenoxyethene
CID 87702747

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid (CID 139924844) is (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid is C=COC=C(C)OC(C)COC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid?
The InChIKey is PXVRRRNNEKRPTQ-SQYRMKJNSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-16-7-9(2)18-10(3)8-17-12(15)6-5-11(13)14/h4-7,10H,1,8H2,2-3H3,(H,13,14)/b6-5-,9-7?.
What are the key properties of (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid?
(Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid has a molecular weight of 256.25 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(1-ethenoxyprop-1-en-2-yloxy)propoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 139924844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).