(5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid

C13H22O2S — CID 88700602

IUPAC(5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid
SMILESCC(C)=CCC/C(C)=C/CC(S)CC(=O)O
InChIInChI=1S/C13H22O2S/c1-10(2)5-4-6-11(3)7-8-12(16)9-13(14)15/h5,7,12,16H,4,6,8-9H2,1-3H3,(H,14,15)/b11-7+
InChIKeyYWSSVUXTBBFQLG-YRNVUSSQSA-N
MW242.38 g/mol
LogP3.84
Rot. Bonds7

About (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid

(5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid (PubChem CID 88700602) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid.

Molecular Properties

Compound Name(5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid
PubChem CID88700602
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name(5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid
SMILESCC(C)=CCC/C(C)=C/CC(S)CC(=O)O
InChIInChI=1S/C13H22O2S/c1-10(2)5-4-6-11(3)7-8-12(16)9-13(14)15/h5,7,12,16H,4,6,8-9H2,1-3H3,(H,14,15)/b11-7+
InChIKeyYWSSVUXTBBFQLG-YRNVUSSQSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
2-[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]butanedioic acid
CID 23216777
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
2-methoxy-5,9-dimethyldeca-4,8-dienoic acid
CID 91303762
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
CID 71333058

Frequently Asked Questions

What is the IUPAC name of (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid?
The IUPAC name of (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid (CID 88700602) is (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid.
What is the SMILES notation for (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid?
The canonical SMILES for (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid is CC(C)=CCC/C(C)=C/CC(S)CC(=O)O.
What is the InChIKey of (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid?
The InChIKey is YWSSVUXTBBFQLG-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H22O2S/c1-10(2)5-4-6-11(3)7-8-12(16)9-13(14)15/h5,7,12,16H,4,6,8-9H2,1-3H3,(H,14,15)/b11-7+.
What are the key properties of (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid?
(5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid has a molecular weight of 242.38 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid is sourced from PubChem (CID 88700602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).