3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid

C15H24OS — CID 154094353

IUPAC3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid
SMILESC=C(C)CCCC(C)CC=CC(C)=CC(=O)S
InChIInChI=1S/C15H24OS/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6,10-11,13H,1,5,7-9H2,2-4H3,(H,16,17)
InChIKeyUEHFZULNYFQBBB-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.72
Rot. Bonds8

About 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid

3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid (PubChem CID 154094353) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid
PubChem CID154094353
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid
SMILESC=C(C)CCCC(C)CC=CC(C)=CC(=O)S
InChIInChI=1S/C15H24OS/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6,10-11,13H,1,5,7-9H2,2-4H3,(H,16,17)
InChIKeyUEHFZULNYFQBBB-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-3,7,11-trimethyltrideca-2,4-dienoyl chloride
CID 21437686
3,7,11-trimethyltrideca-2,4-dienoyl chloride
CID 54318105
potassium (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 23666617
propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437687
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
(3E,6S,10S,14S)-2,6,10,14-tetramethylhexadeca-1,3-diene
CID 162845689
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 22235072
(2E)-3,7,11-trimethyldodeca-2,4-diene
CID 175358855
7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 54310202
(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 21437578
(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 169439765
propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 6710719

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid?
The IUPAC name of 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid (CID 154094353) is 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid?
The canonical SMILES for 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid is C=C(C)CCCC(C)CC=CC(C)=CC(=O)S.
What is the InChIKey of 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid?
The InChIKey is UEHFZULNYFQBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6,10-11,13H,1,5,7-9H2,2-4H3,(H,16,17).
What are the key properties of 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid?
3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid has a molecular weight of 252.42 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid is sourced from PubChem (CID 154094353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).