(2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid

C10H14O4 — CID 25188581

IUPAC(2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid
SMILESCC(C)(C)C(/C=C\C(=O)O)=C/C(=O)O
InChIInChI=1S/C10H14O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h4-6H,1-3H3,(H,11,12)(H,13,14)/b5-4-,7-6+
InChIKeyHLCMVIMBGDVDHH-SCFJQAPRSA-N
MW198.22 g/mol
LogP1.68
Rot. Bonds3

About (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid

(2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid (PubChem CID 25188581) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid
PubChem CID25188581
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid
SMILESCC(C)(C)C(/C=C\C(=O)O)=C/C(=O)O
InChIInChI=1S/C10H14O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h4-6H,1-3H3,(H,11,12)(H,13,14)/b5-4-,7-6+
InChIKeyHLCMVIMBGDVDHH-SCFJQAPRSA-N
XLogP1.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid
CID 154412923
(2E,4Z)-3-[2-(4-hydroxyphenyl)propan-2-yl]hexa-2,4-dienedioic acid
CID 139210699
(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
CID 162307611
(2Z,4E)-3-chlorohexa-2,4-dienedioic acid
CID 5462171
(E)-but-2-enedioic acid;iron
CID 5478817
CID 87073039
CID 87073039
CID 76552400
CID 76552400
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(Z)-but-2-enedioic acid;hydrate
CID 86620054
tris(but-2-enedioic acid);hydrate
CID 173409563

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid?
The IUPAC name of (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid (CID 25188581) is (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid.
What is the SMILES notation for (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid?
The canonical SMILES for (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid is CC(C)(C)C(/C=C\C(=O)O)=C/C(=O)O.
What is the InChIKey of (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid?
The InChIKey is HLCMVIMBGDVDHH-SCFJQAPRSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h4-6H,1-3H3,(H,11,12)(H,13,14)/b5-4-,7-6+.
What are the key properties of (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid?
(2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid is sourced from PubChem (CID 25188581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).