5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid

C14H16O2S — CID 143559689

IUPAC5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid
SMILESC/C=C\C=C/C(=C(C)C)c1ccc(C(=O)O)s1
InChIInChI=1S/C14H16O2S/c1-4-5-6-7-11(10(2)3)12-8-9-13(17-12)14(15)16/h4-9H,1-3H3,(H,15,16)/b5-4-,7-6-
InChIKeyXUELVEPPRLDAQY-RZSVFLSASA-N
MW248.35 g/mol
LogP4.37
Rot. Bonds4

About 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid

5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid (PubChem CID 143559689) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid
PubChem CID143559689
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid
SMILESC/C=C\C=C/C(=C(C)C)c1ccc(C(=O)O)s1
InChIInChI=1S/C14H16O2S/c1-4-5-6-7-11(10(2)3)12-8-9-13(17-12)14(15)16/h4-9H,1-3H3,(H,15,16)/b5-4-,7-6-
InChIKeyXUELVEPPRLDAQY-RZSVFLSASA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid (CID 143559689) is 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid is C/C=C\C=C/C(=C(C)C)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid?
The InChIKey is XUELVEPPRLDAQY-RZSVFLSASA-N. The full InChI is InChI=1S/C14H16O2S/c1-4-5-6-7-11(10(2)3)12-8-9-13(17-12)14(15)16/h4-9H,1-3H3,(H,15,16)/b5-4-,7-6-.
What are the key properties of 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid?
5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid has a molecular weight of 248.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4Z,6Z)-2-methylocta-2,4,6-trien-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 143559689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).