(Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid

C8H12O5 — CID 143198262

IUPAC(Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid
SMILESC/C(=C/C(=O)O)OC(C)(C)OC=O
InChIInChI=1S/C8H12O5/c1-6(4-7(10)11)13-8(2,3)12-5-9/h4-5H,1-3H3,(H,10,11)/b6-4-
InChIKeyXEJINSXQYMMIGG-XQRVVYSFSA-N
MW188.18 g/mol
LogP0.90
Rot. Bonds5

About (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid

(Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid (PubChem CID 143198262) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid
PubChem CID143198262
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid
SMILESC/C(=C/C(=O)O)OC(C)(C)OC=O
InChIInChI=1S/C8H12O5/c1-6(4-7(10)11)13-8(2,3)12-5-9/h4-5H,1-3H3,(H,10,11)/b6-4-
InChIKeyXEJINSXQYMMIGG-XQRVVYSFSA-N
XLogP0.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
CID 73457546
3-methylsulfonyloxybut-2-enoic acid
CID 154095640
3,4,4-trimethyl-5-oxohex-2-enoic acid
CID 26963
(E)-4-fluoro-3-methylpent-2-enoic acid
CID 23234140
2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate
CID 146532087
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate
CID 174307574
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
azane;3-methylbut-2-enoic acid
CID 21422194
tert-butyl formate;ethane
CID 175326717
(2S)-2-aminopropanoic acid;tert-butyl formate;ethane
CID 143475350
tert-butyl (Z)-3-trimethylsilyloxybut-2-enoate
CID 87603197

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid?
The IUPAC name of (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid (CID 143198262) is (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid?
The canonical SMILES for (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid is C/C(=C/C(=O)O)OC(C)(C)OC=O.
What is the InChIKey of (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid?
The InChIKey is XEJINSXQYMMIGG-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(4-7(10)11)13-8(2,3)12-5-9/h4-5H,1-3H3,(H,10,11)/b6-4-.
What are the key properties of (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid?
(Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid has a molecular weight of 188.18 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-formyloxypropan-2-yloxy)but-2-enoic acid is sourced from PubChem (CID 143198262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).