(2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene

C14H26OS — CID 146237779

IUPAC(2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene
SMILESCSC(C)(C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H26OS/c1-12(2)8-7-9-13(3)10-11-15-14(4,5)16-6/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyXGMQDSRUVQEJTA-JLHYYAGUSA-N
MW242.43 g/mol
LogP4.79
Rot. Bonds7

About (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene

(2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene (PubChem CID 146237779) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene
PubChem CID146237779
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name(2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene
SMILESCSC(C)(C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H26OS/c1-12(2)8-7-9-13(3)10-11-15-14(4,5)16-6/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyXGMQDSRUVQEJTA-JLHYYAGUSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene?
The IUPAC name of (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene (CID 146237779) is (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene.
What is the SMILES notation for (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene?
The canonical SMILES for (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene is CSC(C)(C)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene?
The InChIKey is XGMQDSRUVQEJTA-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H26OS/c1-12(2)8-7-9-13(3)10-11-15-14(4,5)16-6/h8,10H,7,9,11H2,1-6H3/b13-10+.
What are the key properties of (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene?
(2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene has a molecular weight of 242.43 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-1-(2-methylsulfanylpropan-2-yloxy)octa-2,6-diene is sourced from PubChem (CID 146237779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).