3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid

C12H20O2S — CID 11128065

IUPAC3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid
SMILESCC/C=C\C/C=C\CCSCCC(=O)O
InChIInChI=1S/C12H20O2S/c1-2-3-4-5-6-7-8-10-15-11-9-12(13)14/h3-4,6-7H,2,5,8-11H2,1H3,(H,13,14)/b4-3-,7-6-
InChIKeyNPLJCVKGDPWCAE-CWWKMNTPSA-N
MW228.36 g/mol
LogP3.50
Rot. Bonds9

About 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid

3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid (PubChem CID 11128065) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid
PubChem CID11128065
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid
SMILESCC/C=C\C/C=C\CCSCCC(=O)O
InChIInChI=1S/C12H20O2S/c1-2-3-4-5-6-7-8-10-15-11-9-12(13)14/h3-4,6-7H,2,5,8-11H2,1H3,(H,13,14)/b4-3-,7-6-
InChIKeyNPLJCVKGDPWCAE-CWWKMNTPSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid (CID 11128065) is 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid is CC/C=C\C/C=C\CCSCCC(=O)O.
What is the InChIKey of 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid?
The InChIKey is NPLJCVKGDPWCAE-CWWKMNTPSA-N. The full InChI is InChI=1S/C12H20O2S/c1-2-3-4-5-6-7-8-10-15-11-9-12(13)14/h3-4,6-7H,2,5,8-11H2,1H3,(H,13,14)/b4-3-,7-6-.
What are the key properties of 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid?
3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid has a molecular weight of 228.36 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,6Z)-nona-3,6-dienyl]sulfanylpropanoic acid is sourced from PubChem (CID 11128065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).