2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C19H32O2S — CID 71498463

IUPAC2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)(C)C(=O)O
InChIInChI=1S/C19H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-22-19(5,6)18(20)21/h9,11,13H,7-8,10,12,14H2,1-6H3,(H,20,21)/b16-11+,17-13+
InChIKeyVYVMTMRSNNFHJT-IUBLYSDUSA-N
MW324.53 g/mol
LogP6.00
Rot. Bonds10

About 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 71498463) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID71498463
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Name2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)(C)C(=O)O
InChIInChI=1S/C19H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-22-19(5,6)18(20)21/h9,11,13H,7-8,10,12,14H2,1-6H3,(H,20,21)/b16-11+,17-13+
InChIKeyVYVMTMRSNNFHJT-IUBLYSDUSA-N
XLogP6.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 71498463) is 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is VYVMTMRSNNFHJT-IUBLYSDUSA-N. The full InChI is InChI=1S/C19H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-22-19(5,6)18(20)21/h9,11,13H,7-8,10,12,14H2,1-6H3,(H,20,21)/b16-11+,17-13+.
What are the key properties of 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 324.53 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 71498463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).