4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine

C15H27NO4S — CID 91364609

IUPAC4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine
SMILESC=C(CC(C)C=CS(=O)(=O)N1CCOCC1)OC(C)(C)C
InChIInChI=1S/C15H27NO4S/c1-13(12-14(2)20-15(3,4)5)6-11-21(17,18)16-7-9-19-10-8-16/h6,11,13H,2,7-10,12H2,1,3-5H3
InChIKeyIPTKQJWYMYBVRU-UHFFFAOYSA-N
MW317.45 g/mol
LogP2.52
Rot. Bonds6

About 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine

4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine (PubChem CID 91364609) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine
PubChem CID91364609
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine
SMILESC=C(CC(C)C=CS(=O)(=O)N1CCOCC1)OC(C)(C)C
InChIInChI=1S/C15H27NO4S/c1-13(12-14(2)20-15(3,4)5)6-11-21(17,18)16-7-9-19-10-8-16/h6,11,13H,2,7-10,12H2,1,3-5H3
InChIKeyIPTKQJWYMYBVRU-UHFFFAOYSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-amino-5-morpholin-4-ylsulfonylpent-4-enoate
CID 123359932
propan-2-yl morpholine-4-sulfonate
CID 58928705
4-[2,3-dimethylbutan-2-yl(methoxy)phosphoryl]morpholine
CID 163490188
(Z,4S)-4-methyl-5-(morpholine-4-carbonyloxy)pent-2-enoic acid
CID 144653695
4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]morpholine
CID 118333607
4-propa-1,2-dienylsulfonylmorpholine
CID 86157833
4-(2-methylpentan-2-ylsulfonyl)morpholine
CID 138601822
tert-butyl N-[(2S)-1-morpholin-4-ylpropan-2-yl]carbamate
CID 58441909
propan-2-yl 3-morpholin-4-ylsulfonylpropanoate
CID 112724899
tert-butyl (2S)-2-morpholin-4-ylbutanoate
CID 164532351
tert-butyl 2-(3-morpholin-4-ylpropylamino)propanoate
CID 66336839
2-morpholin-4-ylsulfonylpropane-2-sulfonic acid
CID 126656739

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine?
The IUPAC name of 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine (CID 91364609) is 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine is C=C(CC(C)C=CS(=O)(=O)N1CCOCC1)OC(C)(C)C.
What is the InChIKey of 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine?
The InChIKey is IPTKQJWYMYBVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-13(12-14(2)20-15(3,4)5)6-11-21(17,18)16-7-9-19-10-8-16/h6,11,13H,2,7-10,12H2,1,3-5H3.
What are the key properties of 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine?
4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine has a molecular weight of 317.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]hexa-1,5-dienyl]sulfonylmorpholine is sourced from PubChem (CID 91364609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).