2-(5-methoxy-5-oxopent-3-enoxy)acetic acid

C8H12O5 — CID 139579001

IUPAC2-(5-methoxy-5-oxopent-3-enoxy)acetic acid
SMILESCOC(=O)C=CCCOCC(=O)O
InChIInChI=1S/C8H12O5/c1-12-8(11)4-2-3-5-13-6-7(9)10/h2,4H,3,5-6H2,1H3,(H,9,10)
InChIKeyAXEBWGXAMZHNHM-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.21
Rot. Bonds6

About 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid

2-(5-methoxy-5-oxopent-3-enoxy)acetic acid (PubChem CID 139579001) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid.

Molecular Properties

Compound Name2-(5-methoxy-5-oxopent-3-enoxy)acetic acid
PubChem CID139579001
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-(5-methoxy-5-oxopent-3-enoxy)acetic acid
SMILESCOC(=O)C=CCCOCC(=O)O
InChIInChI=1S/C8H12O5/c1-12-8(11)4-2-3-5-13-6-7(9)10/h2,4H,3,5-6H2,1H3,(H,9,10)
InChIKeyAXEBWGXAMZHNHM-UHFFFAOYSA-N
XLogP0.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid?
The IUPAC name of 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid (CID 139579001) is 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid.
What is the SMILES notation for 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid?
The canonical SMILES for 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid is COC(=O)C=CCCOCC(=O)O.
What is the InChIKey of 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid?
The InChIKey is AXEBWGXAMZHNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-12-8(11)4-2-3-5-13-6-7(9)10/h2,4H,3,5-6H2,1H3,(H,9,10).
What are the key properties of 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid?
2-(5-methoxy-5-oxopent-3-enoxy)acetic acid has a molecular weight of 188.18 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-5-oxopent-3-enoxy)acetic acid is sourced from PubChem (CID 139579001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).