2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid

C15H28O2S — CID 88953876

IUPAC2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid
SMILESCC/C=C\C(C)C(C)(C)CC(C)(C)SCC(=O)O
InChIInChI=1S/C15H28O2S/c1-7-8-9-12(2)14(3,4)11-15(5,6)18-10-13(16)17/h8-9,12H,7,10-11H2,1-6H3,(H,16,17)/b9-8-
InChIKeyXOWTZRFVGSCDAG-HJWRWDBZSA-N
MW272.45 g/mol
LogP4.60
Rot. Bonds8

About 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid

2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid (PubChem CID 88953876) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid
PubChem CID88953876
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid
SMILESCC/C=C\C(C)C(C)(C)CC(C)(C)SCC(=O)O
InChIInChI=1S/C15H28O2S/c1-7-8-9-12(2)14(3,4)11-15(5,6)18-10-13(16)17/h8-9,12H,7,10-11H2,1-6H3,(H,16,17)/b9-8-
InChIKeyXOWTZRFVGSCDAG-HJWRWDBZSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid (CID 88953876) is 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid is CC/C=C\C(C)C(C)(C)CC(C)(C)SCC(=O)O.
What is the InChIKey of 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid?
The InChIKey is XOWTZRFVGSCDAG-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H28O2S/c1-7-8-9-12(2)14(3,4)11-15(5,6)18-10-13(16)17/h8-9,12H,7,10-11H2,1-6H3,(H,16,17)/b9-8-.
What are the key properties of 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid?
2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid has a molecular weight of 272.45 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid is sourced from PubChem (CID 88953876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).