(Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid

C10H16O5 — CID 21218055

IUPAC(Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid
SMILESCOC(C)(C)CC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C10H16O5/c1-10(2,15-3)5-4-7(9(13)14)6-8(11)12/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/b7-6-
InChIKeyTZZVOOZWYNPZPO-SREVYHEPSA-N
MW216.23 g/mol
LogP1.29
Rot. Bonds6

About (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid

(Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid (PubChem CID 21218055) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid
PubChem CID21218055
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid
SMILESCOC(C)(C)CC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C10H16O5/c1-10(2,15-3)5-4-7(9(13)14)6-8(11)12/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/b7-6-
InChIKeyTZZVOOZWYNPZPO-SREVYHEPSA-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 (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid (CID 21218055) is (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid is COC(C)(C)CC/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid?
The InChIKey is TZZVOOZWYNPZPO-SREVYHEPSA-N. The full InChI is InChI=1S/C10H16O5/c1-10(2,15-3)5-4-7(9(13)14)6-8(11)12/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/b7-6-.
What are the key properties of (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid?
(Z)-2-(3-methoxy-3-methylbutyl)but-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 (Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid is sourced from PubChem (CID 21218055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).