(2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid

C9H14O3S — CID 143260584

IUPAC(2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid
SMILESCCO/C(=C\C(C)=C\SC)C(=O)O
InChIInChI=1S/C9H14O3S/c1-4-12-8(9(10)11)5-7(2)6-13-3/h5-6H,4H2,1-3H3,(H,10,11)/b7-6+,8-5-
InChIKeyYAVRUBAMYWLLLF-NGWHPUCNSA-N
MW202.27 g/mol
LogP2.26
Rot. Bonds5

About (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid

(2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid (PubChem CID 143260584) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid
PubChem CID143260584
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name(2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid
SMILESCCO/C(=C\C(C)=C\SC)C(=O)O
InChIInChI=1S/C9H14O3S/c1-4-12-8(9(10)11)5-7(2)6-13-3/h5-6H,4H2,1-3H3,(H,10,11)/b7-6+,8-5-
InChIKeyYAVRUBAMYWLLLF-NGWHPUCNSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-hydroxyprop-2-enoic acid
CID 150966454
ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate
CID 15656485
2-(2-ethoxyethoxy)but-2-enedioic acid
CID 173452193
ethyl 3-hydroxybut-2-enoate
CID 54692957
(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid
CID 142694353
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid
CID 139651231
ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate
CID 140606099
(E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene
CID 100949764
bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium
CID 137316213
(Z)-4-ethoxy-4-hydroxybut-3-en-2-one;(E)-4-ethoxy-4-hydroxybut-3-en-2-one;bis(propan-2-ol);titanium
CID 137156391
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid (CID 143260584) is (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid is CCO/C(=C\C(C)=C\SC)C(=O)O.
What is the InChIKey of (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid?
The InChIKey is YAVRUBAMYWLLLF-NGWHPUCNSA-N. The full InChI is InChI=1S/C9H14O3S/c1-4-12-8(9(10)11)5-7(2)6-13-3/h5-6H,4H2,1-3H3,(H,10,11)/b7-6+,8-5-.
What are the key properties of (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid?
(2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid has a molecular weight of 202.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-ethoxy-4-methyl-5-methylsulfanylpenta-2,4-dienoic acid is sourced from PubChem (CID 143260584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).