[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate

C19H35NO6S — CID 174740134

IUPAC[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate
SMILESCCCCCCC(CC)=C(C)C(=O)OS(=O)(=O)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6S/c1-8-11-12-13-14-16(9-2)15(4)17(21)26-27(23,24)20(10-3)18(22)25-19(5,6)7/h8-14H2,1-7H3
InChIKeyZYCCCCWSRNOAED-UHFFFAOYSA-N
MW405.56 g/mol
LogP4.73
Rot. Bonds10

About [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate

[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate (PubChem CID 174740134) has the molecular formula C19H35NO6S and a molecular weight of 405.56 g/mol. Its IUPAC name is [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate.

Molecular Properties

Compound Name[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate
PubChem CID174740134
Molecular FormulaC19H35NO6S
Molecular Weight405.56 g/mol
Exact Mass405.22
IUPAC Name[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate
SMILESCCCCCCC(CC)=C(C)C(=O)OS(=O)(=O)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6S/c1-8-11-12-13-14-16(9-2)15(4)17(21)26-27(23,24)20(10-3)18(22)25-19(5,6)7/h8-14H2,1-7H3
InChIKeyZYCCCCWSRNOAED-UHFFFAOYSA-N
XLogP4.73
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-ethyl-2-methylundec-2-enoate
CID 175495316
tert-butyl N-butyl-N-sulfamoylcarbamate
CID 101365553
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
(E)-3-ethyl-2-methylnon-2-enoate
CID 18356641
tert-butyl octacosanoate
CID 174872722
tert-butyl hydrogen carbonate;octane
CID 174792423
octyl 3-ethyl-2-methylhex-2-enoate
CID 175495245
tert-butyl N-ethyl-N-[[(2S)-pent-4-en-2-yl]sulfamoyl]carbamate
CID 167351432
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl decanoate;hydrochloride
CID 172828660

Frequently Asked Questions

What is the IUPAC name of [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate?
The IUPAC name of [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate (CID 174740134) is [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate.
What is the SMILES notation for [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate?
The canonical SMILES for [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate is CCCCCCC(CC)=C(C)C(=O)OS(=O)(=O)N(CC)C(=O)OC(C)(C)C.
What is the InChIKey of [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate?
The InChIKey is ZYCCCCWSRNOAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO6S/c1-8-11-12-13-14-16(9-2)15(4)17(21)26-27(23,24)20(10-3)18(22)25-19(5,6)7/h8-14H2,1-7H3.
What are the key properties of [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate?
[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate has a molecular weight of 405.56 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl] 3-ethyl-2-methylnon-2-enoate is sourced from PubChem (CID 174740134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).