(E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid

C12H20O4 — CID 87536939

IUPAC(E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid
SMILESCCCC(C)/C(C(=O)O)=C(\C(=O)O)C(C)C
InChIInChI=1S/C12H20O4/c1-5-6-8(4)10(12(15)16)9(7(2)3)11(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16)/b10-9+
InChIKeyTYXPPAOHSQDLNN-MDZDMXLPSA-N
MW228.29 g/mol
LogP2.54
Rot. Bonds6

About (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid

(E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid (PubChem CID 87536939) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid
PubChem CID87536939
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid
SMILESCCCC(C)/C(C(=O)O)=C(\C(=O)O)C(C)C
InChIInChI=1S/C12H20O4/c1-5-6-8(4)10(12(15)16)9(7(2)3)11(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16)/b10-9+
InChIKeyTYXPPAOHSQDLNN-MDZDMXLPSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid?
The IUPAC name of (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid (CID 87536939) is (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid?
The canonical SMILES for (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid is CCCC(C)/C(C(=O)O)=C(\C(=O)O)C(C)C.
What is the InChIKey of (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid?
The InChIKey is TYXPPAOHSQDLNN-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-8(4)10(12(15)16)9(7(2)3)11(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16)/b10-9+.
What are the key properties of (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid?
(E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid has a molecular weight of 228.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-pentan-2-yl-3-propan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 87536939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).