7-hexa-2,4-dienylsulfanylheptanoic acid

C13H22O2S — CID 90754106

IUPAC7-hexa-2,4-dienylsulfanylheptanoic acid
SMILESCC=CC=CCSCCCCCCC(=O)O
InChIInChI=1S/C13H22O2S/c1-2-3-4-8-11-16-12-9-6-5-7-10-13(14)15/h2-4,8H,5-7,9-12H2,1H3,(H,14,15)
InChIKeyGSJULQHTZZALOD-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.89
Rot. Bonds10

About 7-hexa-2,4-dienylsulfanylheptanoic acid

7-hexa-2,4-dienylsulfanylheptanoic acid (PubChem CID 90754106) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 7-hexa-2,4-dienylsulfanylheptanoic acid.

Molecular Properties

Compound Name7-hexa-2,4-dienylsulfanylheptanoic acid
PubChem CID90754106
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name7-hexa-2,4-dienylsulfanylheptanoic acid
SMILESCC=CC=CCSCCCCCCC(=O)O
InChIInChI=1S/C13H22O2S/c1-2-3-4-8-11-16-12-9-6-5-7-10-13(14)15/h2-4,8H,5-7,9-12H2,1H3,(H,14,15)
InChIKeyGSJULQHTZZALOD-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hexa-2,4-dienylsulfanylheptanoic acid?
The IUPAC name of 7-hexa-2,4-dienylsulfanylheptanoic acid (CID 90754106) is 7-hexa-2,4-dienylsulfanylheptanoic acid.
What is the SMILES notation for 7-hexa-2,4-dienylsulfanylheptanoic acid?
The canonical SMILES for 7-hexa-2,4-dienylsulfanylheptanoic acid is CC=CC=CCSCCCCCCC(=O)O.
What is the InChIKey of 7-hexa-2,4-dienylsulfanylheptanoic acid?
The InChIKey is GSJULQHTZZALOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-2-3-4-8-11-16-12-9-6-5-7-10-13(14)15/h2-4,8H,5-7,9-12H2,1H3,(H,14,15).
What are the key properties of 7-hexa-2,4-dienylsulfanylheptanoic acid?
7-hexa-2,4-dienylsulfanylheptanoic acid has a molecular weight of 242.38 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexa-2,4-dienylsulfanylheptanoic acid is sourced from PubChem (CID 90754106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).