3-methoxypent-2-enedioic acid

C6H8O5 — CID 86011063

IUPAC3-methoxypent-2-enedioic acid
SMILESCOC(=CC(=O)O)CC(=O)O
InChIInChI=1S/C6H8O5/c1-11-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)
InChIKeyQPWAWZVYSNIYJS-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.08
Rot. Bonds4

About 3-methoxypent-2-enedioic acid

3-methoxypent-2-enedioic acid (PubChem CID 86011063) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 3-methoxypent-2-enedioic acid.

Molecular Properties

Compound Name3-methoxypent-2-enedioic acid
PubChem CID86011063
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name3-methoxypent-2-enedioic acid
SMILESCOC(=CC(=O)O)CC(=O)O
InChIInChI=1S/C6H8O5/c1-11-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)
InChIKeyQPWAWZVYSNIYJS-UHFFFAOYSA-N
XLogP0.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-methoxypent-2-enedioic acid?
The IUPAC name of 3-methoxypent-2-enedioic acid (CID 86011063) is 3-methoxypent-2-enedioic acid.
What is the SMILES notation for 3-methoxypent-2-enedioic acid?
The canonical SMILES for 3-methoxypent-2-enedioic acid is COC(=CC(=O)O)CC(=O)O.
What is the InChIKey of 3-methoxypent-2-enedioic acid?
The InChIKey is QPWAWZVYSNIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-11-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 3-methoxypent-2-enedioic acid?
3-methoxypent-2-enedioic acid has a molecular weight of 160.12 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypent-2-enedioic acid is sourced from PubChem (CID 86011063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).