4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid

C9H14O5 — CID 10655710

IUPAC4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid
SMILESCOC(=O)/C=C/OC(C)CCC(=O)O
InChIInChI=1S/C9H14O5/c1-7(3-4-8(10)11)14-6-5-9(12)13-2/h5-7H,3-4H2,1-2H3,(H,10,11)/b6-5+
InChIKeyGDVQKNNYVFBGBY-AATRIKPKSA-N
MW202.21 g/mol
LogP0.94
Rot. Bonds6

About 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid

4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid (PubChem CID 10655710) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid.

Molecular Properties

Compound Name4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid
PubChem CID10655710
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid
SMILESCOC(=O)/C=C/OC(C)CCC(=O)O
InChIInChI=1S/C9H14O5/c1-7(3-4-8(10)11)14-6-5-9(12)13-2/h5-7H,3-4H2,1-2H3,(H,10,11)/b6-5+
InChIKeyGDVQKNNYVFBGBY-AATRIKPKSA-N
XLogP0.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid?
The IUPAC name of 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid (CID 10655710) is 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid.
What is the SMILES notation for 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid?
The canonical SMILES for 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid is COC(=O)/C=C/OC(C)CCC(=O)O.
What is the InChIKey of 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid?
The InChIKey is GDVQKNNYVFBGBY-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O5/c1-7(3-4-8(10)11)14-6-5-9(12)13-2/h5-7H,3-4H2,1-2H3,(H,10,11)/b6-5+.
What are the key properties of 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid?
4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid is sourced from PubChem (CID 10655710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).