4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid

C12H18O3S — CID 143619036

IUPAC4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid
SMILESC=C/C(=C\C=C(/C)SCCCC(=O)O)OC
InChIInChI=1S/C12H18O3S/c1-4-11(15-3)8-7-10(2)16-9-5-6-12(13)14/h4,7-8H,1,5-6,9H2,2-3H3,(H,13,14)/b10-7+,11-8+
InChIKeyWSWHVLMUSUWHCB-AMMQDNIMSA-N
MW242.34 g/mol
LogP3.20
Rot. Bonds8

About 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid

4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid (PubChem CID 143619036) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid
PubChem CID143619036
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid
SMILESC=C/C(=C\C=C(/C)SCCCC(=O)O)OC
InChIInChI=1S/C12H18O3S/c1-4-11(15-3)8-7-10(2)16-9-5-6-12(13)14/h4,7-8H,1,5-6,9H2,2-3H3,(H,13,14)/b10-7+,11-8+
InChIKeyWSWHVLMUSUWHCB-AMMQDNIMSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 131887558
CID 131887558
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CID 86146383
decanedioic acid;prop-2-enoic acid
CID 87433899
acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
10-methyl-9-oxo-10-(prop-2-enoylamino)undecanoic acid
CID 159095160
hexanedioic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methyl prop-2-enoate
CID 174398142
3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropanoic acid
CID 129026288

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid (CID 143619036) is 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid is C=C/C(=C\C=C(/C)SCCCC(=O)O)OC.
What is the InChIKey of 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid?
The InChIKey is WSWHVLMUSUWHCB-AMMQDNIMSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-11(15-3)8-7-10(2)16-9-5-6-12(13)14/h4,7-8H,1,5-6,9H2,2-3H3,(H,13,14)/b10-7+,11-8+.
What are the key properties of 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid?
4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid has a molecular weight of 242.34 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 143619036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).