(Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one

C16H27NO2S — CID 88905677

IUPAC(Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one
SMILESC/C=C(\C=C/C(C)SC)C(=O)C(C)(C)N1CCOCC1
InChIInChI=1S/C16H27NO2S/c1-6-14(8-7-13(2)20-5)15(18)16(3,4)17-9-11-19-12-10-17/h6-8,13H,9-12H2,1-5H3/b8-7-,14-6+
InChIKeyWZNZKEYEKFIJGR-FBOINPIASA-N
MW297.46 g/mol
LogP2.92
Rot. Bonds6

About (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one

(Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one (PubChem CID 88905677) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one.

Molecular Properties

Compound Name(Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one
PubChem CID88905677
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name(Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one
SMILESC/C=C(\C=C/C(C)SC)C(=O)C(C)(C)N1CCOCC1
InChIInChI=1S/C16H27NO2S/c1-6-14(8-7-13(2)20-5)15(18)16(3,4)17-9-11-19-12-10-17/h6-8,13H,9-12H2,1-5H3/b8-7-,14-6+
InChIKeyWZNZKEYEKFIJGR-FBOINPIASA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one?
The IUPAC name of (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one (CID 88905677) is (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one.
What is the SMILES notation for (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one?
The canonical SMILES for (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one is C/C=C(\C=C/C(C)SC)C(=O)C(C)(C)N1CCOCC1.
What is the InChIKey of (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one?
The InChIKey is WZNZKEYEKFIJGR-FBOINPIASA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-14(8-7-13(2)20-5)15(18)16(3,4)17-9-11-19-12-10-17/h6-8,13H,9-12H2,1-5H3/b8-7-,14-6+.
What are the key properties of (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one?
(Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one has a molecular weight of 297.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-ethylidene-2-methyl-7-methylsulfanyl-2-morpholin-4-yloct-5-en-3-one is sourced from PubChem (CID 88905677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).