(2E)-2-butan-2-ylpenta-2,4-dienoic acid

C9H14O2 — CID 129274160

IUPAC(2E)-2-butan-2-ylpenta-2,4-dienoic acid
SMILESC=C/C=C(/C(=O)O)C(C)CC
InChIInChI=1S/C9H14O2/c1-4-6-8(9(10)11)7(3)5-2/h4,6-7H,1,5H2,2-3H3,(H,10,11)/b8-6+
InChIKeyRMZNXWZOHCFLTK-SOFGYWHQSA-N
MW154.21 g/mol
LogP2.23
Rot. Bonds4

About (2E)-2-butan-2-ylpenta-2,4-dienoic acid

(2E)-2-butan-2-ylpenta-2,4-dienoic acid (PubChem CID 129274160) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E)-2-butan-2-ylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-butan-2-ylpenta-2,4-dienoic acid
PubChem CID129274160
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E)-2-butan-2-ylpenta-2,4-dienoic acid
SMILESC=C/C=C(/C(=O)O)C(C)CC
InChIInChI=1S/C9H14O2/c1-4-6-8(9(10)11)7(3)5-2/h4,6-7H,1,5H2,2-3H3,(H,10,11)/b8-6+
InChIKeyRMZNXWZOHCFLTK-SOFGYWHQSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
CID 87065606
2-ethylidene-3-methylpentanoic acid
CID 53446763
2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
CID 54203182
(3E)-5-methyl-4-(trifluoromethyl)hepta-1,3-diene
CID 138486545
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
4-methylhex-1-en-3-one
CID 15724302
(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
2-methyl-N-prop-2-enylbutanamide
CID 20811204
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792

Frequently Asked Questions

What is the IUPAC name of (2E)-2-butan-2-ylpenta-2,4-dienoic acid?
The IUPAC name of (2E)-2-butan-2-ylpenta-2,4-dienoic acid (CID 129274160) is (2E)-2-butan-2-ylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-butan-2-ylpenta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-butan-2-ylpenta-2,4-dienoic acid is C=C/C=C(/C(=O)O)C(C)CC.
What is the InChIKey of (2E)-2-butan-2-ylpenta-2,4-dienoic acid?
The InChIKey is RMZNXWZOHCFLTK-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-8(9(10)11)7(3)5-2/h4,6-7H,1,5H2,2-3H3,(H,10,11)/b8-6+.
What are the key properties of (2E)-2-butan-2-ylpenta-2,4-dienoic acid?
(2E)-2-butan-2-ylpenta-2,4-dienoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-butan-2-ylpenta-2,4-dienoic acid is sourced from PubChem (CID 129274160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).