(3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol

C16H30OS — CID 134526686

IUPAC(3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol
SMILESCSC(/C=C(\C(C)O)C(C)(C)C)=C/CC(C)(C)C
InChIInChI=1S/C16H30OS/c1-12(17)14(16(5,6)7)11-13(18-8)9-10-15(2,3)4/h9,11-12,17H,10H2,1-8H3/b13-9+,14-11+
InChIKeyVTRZRZGHTQDXEU-IJFRVEDASA-N
MW270.48 g/mol
LogP5.02
Rot. Bonds4

About (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol

(3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol (PubChem CID 134526686) has the molecular formula C16H30OS and a molecular weight of 270.48 g/mol. Its IUPAC name is (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol.

Molecular Properties

Compound Name(3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol
PubChem CID134526686
Molecular FormulaC16H30OS
Molecular Weight270.48 g/mol
Exact Mass270.20
IUPAC Name(3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol
SMILESCSC(/C=C(\C(C)O)C(C)(C)C)=C/CC(C)(C)C
InChIInChI=1S/C16H30OS/c1-12(17)14(16(5,6)7)11-13(18-8)9-10-15(2,3)4/h9,11-12,17H,10H2,1-8H3/b13-9+,14-11+
InChIKeyVTRZRZGHTQDXEU-IJFRVEDASA-N
XLogP5.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol?
The IUPAC name of (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol (CID 134526686) is (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol.
What is the SMILES notation for (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol?
The canonical SMILES for (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol is CSC(/C=C(\C(C)O)C(C)(C)C)=C/CC(C)(C)C.
What is the InChIKey of (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol?
The InChIKey is VTRZRZGHTQDXEU-IJFRVEDASA-N. The full InChI is InChI=1S/C16H30OS/c1-12(17)14(16(5,6)7)11-13(18-8)9-10-15(2,3)4/h9,11-12,17H,10H2,1-8H3/b13-9+,14-11+.
What are the key properties of (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol?
(3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol has a molecular weight of 270.48 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-tert-butyl-8,8-dimethyl-5-methylsulfanylnona-3,5-dien-2-ol is sourced from PubChem (CID 134526686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).