(2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid

C10H10O2S — CID 761429

IUPAC(2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1cccs1
InChIInChI=1S/C10H10O2S/c1-8(7-10(11)12)4-5-9-3-2-6-13-9/h2-7H,1H3,(H,11,12)/b5-4+,8-7-
InChIKeyOMXHQPIRINPTBA-HTKRNXBHSA-N
MW194.25 g/mol
LogP2.79
Rot. Bonds3

About (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid

(2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid (PubChem CID 761429) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid
PubChem CID761429
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name(2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1cccs1
InChIInChI=1S/C10H10O2S/c1-8(7-10(11)12)4-5-9-3-2-6-13-9/h2-7H,1H3,(H,11,12)/b5-4+,8-7-
InChIKeyOMXHQPIRINPTBA-HTKRNXBHSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
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

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CID 1485238
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3-Thiophen-2-ylprop-2-enoic acid
CID 92868
2-(((Thiophen-2-yl)methyl)sulfanyl)acetic acid
CID 2579954
(2E)-2-methyl-3-(thiophen-2-yl)prop-2-enoic acid
CID 5374138
3-Methyl-5-(2-thienyl)-2,4-pentadienoic acid
CID 1736076
methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate
CID 5319788
(E)-3-(5-Methylthiophen-2-YL)acrylic acid
CID 2060001
(Z)-3-phenyl-3-thiophen-2-ylprop-2-enoic acid
CID 19421701
2-Mercapto-3-thien-2-ylpropenoic acid
CID 71375342
3-(Thiophen-2-yl)but-2-enoic acid
CID 10654670

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid (CID 761429) is (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/c1cccs1.
What is the InChIKey of (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid?
The InChIKey is OMXHQPIRINPTBA-HTKRNXBHSA-N. The full InChI is InChI=1S/C10H10O2S/c1-8(7-10(11)12)4-5-9-3-2-6-13-9/h2-7H,1H3,(H,11,12)/b5-4+,8-7-.
What are the key properties of (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid?
(2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid has a molecular weight of 194.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienoic acid is sourced from PubChem (CID 761429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).