(Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid

C10H12O6 — CID 56841806

IUPAC(Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid
SMILESC=CC(=O)OCC(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H12O6/c1-3-9(13)15-6-7(2)16-10(14)5-4-8(11)12/h3-5,7H,1,6H2,2H3,(H,11,12)/b5-4-
InChIKeyQHNMXBRCQQYQST-PLNGDYQASA-N
MW228.20 g/mol
LogP0.29
Rot. Bonds6

About (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid

(Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid (PubChem CID 56841806) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid
PubChem CID56841806
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid
SMILESC=CC(=O)OCC(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H12O6/c1-3-9(13)15-6-7(2)16-10(14)5-4-8(11)12/h3-5,7H,1,6H2,2H3,(H,11,12)/b5-4-
InChIKeyQHNMXBRCQQYQST-PLNGDYQASA-N
XLogP0.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid (CID 56841806) is (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid is C=CC(=O)OCC(C)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid?
The InChIKey is QHNMXBRCQQYQST-PLNGDYQASA-N. The full InChI is InChI=1S/C10H12O6/c1-3-9(13)15-6-7(2)16-10(14)5-4-8(11)12/h3-5,7H,1,6H2,2H3,(H,11,12)/b5-4-.
What are the key properties of (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid?
(Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid has a molecular weight of 228.20 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)but-2-enoic acid is sourced from PubChem (CID 56841806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).