(Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid

C11H18O6 — CID 151076937

IUPAC(Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid
SMILESCCCO/C(C(=O)O)=C(\OCC(C)C)C(=O)O
InChIInChI=1S/C11H18O6/c1-4-5-16-8(10(12)13)9(11(14)15)17-6-7(2)3/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15)/b9-8-
InChIKeyMJHSIRQBSBJNDK-HJWRWDBZSA-N
MW246.26 g/mol
LogP1.47
Rot. Bonds8

About (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid

(Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid (PubChem CID 151076937) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid
PubChem CID151076937
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid
SMILESCCCO/C(C(=O)O)=C(\OCC(C)C)C(=O)O
InChIInChI=1S/C11H18O6/c1-4-5-16-8(10(12)13)9(11(14)15)17-6-7(2)3/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15)/b9-8-
InChIKeyMJHSIRQBSBJNDK-HJWRWDBZSA-N
XLogP1.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
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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Related Compounds

bis(2-methylpropyl) 2,3-dipropoxybutanedioate
CID 139989269
propyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422792
propyl 2-methyl-3-propoxypropanoate
CID 54511577
2-methylpropanoic acid;propyl hydrogen carbonate
CID 174790035
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
butanoic acid;2-methylpropyl 2-methylpropanoate
CID 174912688
(E)-2-(2-methylpropoxy)pent-2-enoic acid
CID 87789541
acetic acid;2-methyl-1-(2-methylpropoxy)propane
CID 87879635
2-[2-(2-methylpropoxy)ethoxy]butanoic acid
CID 106446603
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
2-methylpropyl pentyl carbonate;propane
CID 159689865
propyl 2-(2-methylpropoxycarbonylamino)hexanoate
CID 91729852

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid?
The IUPAC name of (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid (CID 151076937) is (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid?
The canonical SMILES for (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid is CCCO/C(C(=O)O)=C(\OCC(C)C)C(=O)O.
What is the InChIKey of (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid?
The InChIKey is MJHSIRQBSBJNDK-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-5-16-8(10(12)13)9(11(14)15)17-6-7(2)3/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15)/b9-8-.
What are the key properties of (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid?
(Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid has a molecular weight of 246.26 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-methylpropoxy)-3-propoxybut-2-enedioic acid is sourced from PubChem (CID 151076937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).