(2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene

C14H26S — CID 134575465

IUPAC(2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene
SMILESC/C=C(\C=C/C(C)(C)C(C)C)SC(C)C
InChIInChI=1S/C14H26S/c1-8-13(15-12(4)5)9-10-14(6,7)11(2)3/h8-12H,1-7H3/b10-9-,13-8+
InChIKeyJXYLMXNZLGITHI-ZSEITYQVSA-N
MW226.43 g/mol
LogP5.27
Rot. Bonds5

About (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene

(2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene (PubChem CID 134575465) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene
PubChem CID134575465
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name(2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene
SMILESC/C=C(\C=C/C(C)(C)C(C)C)SC(C)C
InChIInChI=1S/C14H26S/c1-8-13(15-12(4)5)9-10-14(6,7)11(2)3/h8-12H,1-7H3/b10-9-,13-8+
InChIKeyJXYLMXNZLGITHI-ZSEITYQVSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene?
The IUPAC name of (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene (CID 134575465) is (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene.
What is the SMILES notation for (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene?
The canonical SMILES for (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene is C/C=C(\C=C/C(C)(C)C(C)C)SC(C)C.
What is the InChIKey of (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene?
The InChIKey is JXYLMXNZLGITHI-ZSEITYQVSA-N. The full InChI is InChI=1S/C14H26S/c1-8-13(15-12(4)5)9-10-14(6,7)11(2)3/h8-12H,1-7H3/b10-9-,13-8+.
What are the key properties of (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene?
(2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene has a molecular weight of 226.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6,6,7-trimethyl-3-propan-2-ylsulfanylocta-2,4-diene is sourced from PubChem (CID 134575465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).