2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid

C17H28O2S — CID 3328

IUPAC2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(=O)O
InChIInChI=1S/C17H28O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)
InChIKeyGNWWFEVBHYESNK-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.22
Rot. Bonds10

About 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid

2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid (PubChem CID 3328) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid
PubChem CID3328
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(=O)O
InChIInChI=1S/C17H28O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)
InChIKeyGNWWFEVBHYESNK-UHFFFAOYSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.22
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 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid?
The IUPAC name of 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid (CID 3328) is 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid?
The canonical SMILES for 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid is CC(C)=CCCC(C)=CCCC(C)=CCSCC(=O)O.
What is the InChIKey of 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid?
The InChIKey is GNWWFEVBHYESNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19).
What are the key properties of 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid?
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid has a molecular weight of 296.48 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid is sourced from PubChem (CID 3328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).