2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid

C19H36O2S — CID 123234032

IUPAC2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid
SMILESCC(C)(C)CC=CC(C)(C)C(C)(C)CC(C)(C)SCC(=O)O
InChIInChI=1S/C19H36O2S/c1-16(2,3)11-10-12-17(4,5)18(6,7)14-19(8,9)22-13-15(20)21/h10,12H,11,13-14H2,1-9H3,(H,20,21)
InChIKeyAJGPKUWITUBTCM-UHFFFAOYSA-N
MW328.56 g/mol
LogP6.02
Rot. Bonds8

About 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid

2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid (PubChem CID 123234032) has the molecular formula C19H36O2S and a molecular weight of 328.56 g/mol. Its IUPAC name is 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid
PubChem CID123234032
Molecular FormulaC19H36O2S
Molecular Weight328.56 g/mol
Exact Mass328.24
IUPAC Name2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid
SMILESCC(C)(C)CC=CC(C)(C)C(C)(C)CC(C)(C)SCC(=O)O
InChIInChI=1S/C19H36O2S/c1-16(2,3)11-10-12-17(4,5)18(6,7)14-19(8,9)22-13-15(20)21/h10,12H,11,13-14H2,1-9H3,(H,20,21)
InChIKeyAJGPKUWITUBTCM-UHFFFAOYSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic 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-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid?
The IUPAC name of 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid (CID 123234032) is 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid is CC(C)(C)CC=CC(C)(C)C(C)(C)CC(C)(C)SCC(=O)O.
What is the InChIKey of 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid?
The InChIKey is AJGPKUWITUBTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2S/c1-16(2,3)11-10-12-17(4,5)18(6,7)14-19(8,9)22-13-15(20)21/h10,12H,11,13-14H2,1-9H3,(H,20,21).
What are the key properties of 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid?
2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid has a molecular weight of 328.56 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4,5,5,9,9-heptamethyldec-6-en-2-ylsulfanyl)acetic acid is sourced from PubChem (CID 123234032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).