4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene

C18H34OS — CID 166874319

IUPAC4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene
SMILESCC=CC(C=CC)(SC)C(CC)(CC)OC(CC)CC
InChIInChI=1S/C18H34OS/c1-8-14-18(20-7,15-9-2)17(12-5,13-6)19-16(10-3)11-4/h8-9,14-16H,10-13H2,1-7H3
InChIKeyRFZSLVJHYCRBIN-UHFFFAOYSA-N
MW298.54 g/mol
LogP6.00
Rot. Bonds10

About 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene

4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene (PubChem CID 166874319) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene.

Molecular Properties

Compound Name4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene
PubChem CID166874319
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene
SMILESCC=CC(C=CC)(SC)C(CC)(CC)OC(CC)CC
InChIInChI=1S/C18H34OS/c1-8-14-18(20-7,15-9-2)17(12-5,13-6)19-16(10-3)11-4/h8-9,14-16H,10-13H2,1-7H3
InChIKeyRFZSLVJHYCRBIN-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene?
The IUPAC name of 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene (CID 166874319) is 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene.
What is the SMILES notation for 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene?
The canonical SMILES for 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene is CC=CC(C=CC)(SC)C(CC)(CC)OC(CC)CC.
What is the InChIKey of 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene?
The InChIKey is RFZSLVJHYCRBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34OS/c1-8-14-18(20-7,15-9-2)17(12-5,13-6)19-16(10-3)11-4/h8-9,14-16H,10-13H2,1-7H3.
What are the key properties of 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene?
4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene has a molecular weight of 298.54 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-4-(3-pentan-3-yloxypentan-3-yl)hepta-2,5-diene is sourced from PubChem (CID 166874319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).