4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid

C13H16O4 — CID 118212313

IUPAC4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid
SMILESC=CC=CC(C=C(CC)C(=O)O)C(=C)C(=O)O
InChIInChI=1S/C13H16O4/c1-4-6-7-11(9(3)12(14)15)8-10(5-2)13(16)17/h4,6-8,11H,1,3,5H2,2H3,(H,14,15)(H,16,17)
InChIKeyFPBLVGBODVZVQX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.41
Rot. Bonds7

About 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid

4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid (PubChem CID 118212313) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid.

Molecular Properties

Compound Name4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid
PubChem CID118212313
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid
SMILESC=CC=CC(C=C(CC)C(=O)O)C(=C)C(=O)O
InChIInChI=1S/C13H16O4/c1-4-6-7-11(9(3)12(14)15)8-10(5-2)13(16)17/h4,6-8,11H,1,3,5H2,2H3,(H,14,15)(H,16,17)
InChIKeyFPBLVGBODVZVQX-UHFFFAOYSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.41
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

4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid
CID 88688655
(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid
CID 87421077
4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid
CID 88663617
(2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid
CID 10878472
2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
CID 87072753
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
4-methylhex-1-en-3-ol;tris(2-methylprop-2-enoic acid)
CID 174398632
(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid
CID 142196087
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
buta-1,3-diene;propanoic acid
CID 175603482

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid?
The IUPAC name of 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid (CID 118212313) is 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid.
What is the SMILES notation for 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid?
The canonical SMILES for 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid is C=CC=CC(C=C(CC)C(=O)O)C(=C)C(=O)O.
What is the InChIKey of 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid?
The InChIKey is FPBLVGBODVZVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-6-7-11(9(3)12(14)15)8-10(5-2)13(16)17/h4,6-8,11H,1,3,5H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid?
4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid has a molecular weight of 236.27 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dienyl-2-ethyl-5-methylidenehex-2-enedioic acid is sourced from PubChem (CID 118212313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).