butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid

C10H18O4 — CID 88701469

IUPACbutane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid
SMILESC/C=C\OC(=O)CC(=O)O.CCCC
InChIInChI=1S/C6H8O4.C4H10/c1-2-3-10-6(9)4-5(7)8;1-3-4-2/h2-3H,4H2,1H3,(H,7,8);3-4H2,1-2H3/b3-2-;
InChIKeyWMHCYLLMIZCTNY-OLGQORCHSA-N
MW202.25 g/mol
LogP2.34
Rot. Bonds4

About butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid

butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid (PubChem CID 88701469) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid.

Molecular Properties

Compound Namebutane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid
PubChem CID88701469
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namebutane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid
SMILESC/C=C\OC(=O)CC(=O)O.CCCC
InChIInChI=1S/C6H8O4.C4H10/c1-2-3-10-6(9)4-5(7)8;1-3-4-2/h2-3H,4H2,1H3,(H,7,8);3-4H2,1-2H3/b3-2-;
InChIKeyWMHCYLLMIZCTNY-OLGQORCHSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid?
The IUPAC name of butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid (CID 88701469) is butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid.
What is the SMILES notation for butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid?
The canonical SMILES for butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid is C/C=C\OC(=O)CC(=O)O.CCCC.
What is the InChIKey of butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid?
The InChIKey is WMHCYLLMIZCTNY-OLGQORCHSA-N. The full InChI is InChI=1S/C6H8O4.C4H10/c1-2-3-10-6(9)4-5(7)8;1-3-4-2/h2-3H,4H2,1H3,(H,7,8);3-4H2,1-2H3/b3-2-;.
What are the key properties of butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid?
butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid has a molecular weight of 202.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-oxo-3-[(Z)-prop-1-enoxy]propanoic acid is sourced from PubChem (CID 88701469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).