(3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one

C21H30O2S — CID 10712627

IUPAC(3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one
SMILESCCO/C(=C/C(=O)/C=C(/Sc1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H30O2S/c1-8-23-18(20(2,3)4)14-16(22)15-19(21(5,6)7)24-17-12-10-9-11-13-17/h9-15H,8H2,1-7H3/b18-14+,19-15+
InChIKeyHCJLTVMFYKGMAZ-JSAVKQRWSA-N
MW346.54 g/mol
LogP6.24
Rot. Bonds6

About (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one

(3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one (PubChem CID 10712627) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one.

Molecular Properties

Compound Name(3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one
PubChem CID10712627
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name(3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one
SMILESCCO/C(=C/C(=O)/C=C(/Sc1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H30O2S/c1-8-23-18(20(2,3)4)14-16(22)15-19(21(5,6)7)24-17-12-10-9-11-13-17/h9-15H,8H2,1-7H3/b18-14+,19-15+
InChIKeyHCJLTVMFYKGMAZ-JSAVKQRWSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one?
The IUPAC name of (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one (CID 10712627) is (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one.
What is the SMILES notation for (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one?
The canonical SMILES for (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one is CCO/C(=C/C(=O)/C=C(/Sc1ccccc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one?
The InChIKey is HCJLTVMFYKGMAZ-JSAVKQRWSA-N. The full InChI is InChI=1S/C21H30O2S/c1-8-23-18(20(2,3)4)14-16(22)15-19(21(5,6)7)24-17-12-10-9-11-13-17/h9-15H,8H2,1-7H3/b18-14+,19-15+.
What are the key properties of (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one?
(3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one has a molecular weight of 346.54 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one is sourced from PubChem (CID 10712627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).