2-(3-methoxybutyl)-3-methylbut-2-enedioic acid

C10H16O5 — CID 57066548

IUPAC2-(3-methoxybutyl)-3-methylbut-2-enedioic acid
SMILESCOC(C)CCC(C(=O)O)=C(C)C(=O)O
InChIInChI=1S/C10H16O5/c1-6(15-3)4-5-8(10(13)14)7(2)9(11)12/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyWBHUQWSYZISFML-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.29
Rot. Bonds6

About 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid

2-(3-methoxybutyl)-3-methylbut-2-enedioic acid (PubChem CID 57066548) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(3-methoxybutyl)-3-methylbut-2-enedioic acid
PubChem CID57066548
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-(3-methoxybutyl)-3-methylbut-2-enedioic acid
SMILESCOC(C)CCC(C(=O)O)=C(C)C(=O)O
InChIInChI=1S/C10H16O5/c1-6(15-3)4-5-8(10(13)14)7(2)9(11)12/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyWBHUQWSYZISFML-UHFFFAOYSA-N
XLogP1.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid?
The IUPAC name of 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid (CID 57066548) is 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid.
What is the SMILES notation for 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid?
The canonical SMILES for 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid is COC(C)CCC(C(=O)O)=C(C)C(=O)O.
What is the InChIKey of 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid?
The InChIKey is WBHUQWSYZISFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(15-3)4-5-8(10(13)14)7(2)9(11)12/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid?
2-(3-methoxybutyl)-3-methylbut-2-enedioic acid has a molecular weight of 216.23 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybutyl)-3-methylbut-2-enedioic acid is sourced from PubChem (CID 57066548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).