methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate

C12H25NO3S — CID 53260506

IUPACmethyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate
SMILESCOS(=O)(=O)NC(/C=C/C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-11(2,3)9-8-10(12(4,5)6)13-17(14,15)16-7/h8-10,13H,1-7H3/b9-8+
InChIKeyAJRZEUHZJLSOAN-CMDGGOBGSA-N
MW263.40 g/mol
LogP2.48
Rot. Bonds4

About methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate

methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate (PubChem CID 53260506) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate.

Molecular Properties

Compound Namemethyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate
PubChem CID53260506
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Namemethyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate
SMILESCOS(=O)(=O)NC(/C=C/C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-11(2,3)9-8-10(12(4,5)6)13-17(14,15)16-7/h8-10,13H,1-7H3/b9-8+
InChIKeyAJRZEUHZJLSOAN-CMDGGOBGSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(4,4-dimethylpent-2-enoyl)sulfamate
CID 141218245
methyl 2-(tert-butylsulfamoylamino)-3-methylbutanoate
CID 114811428
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
CID 15014351
sodium;hydride;methyl N-hydroxysulfamate
CID 173443522
(Z)-1,1-difluoro-4,4-dimethylpent-2-ene
CID 176724979
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
2-methyl-N-[(2R)-3-methylbutan-2-yl]propane-2-sulfonamide
CID 166766896
methyl 2-[(1-ethoxy-1-oxopropan-2-yl)sulfamoylamino]-3-methylbutanoate
CID 22627927
(E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid
CID 5370355
(E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal
CID 142140821
methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146336258
methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate
CID 106353436

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate?
The IUPAC name of methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate (CID 53260506) is methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate.
What is the SMILES notation for methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate?
The canonical SMILES for methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate is COS(=O)(=O)NC(/C=C/C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate?
The InChIKey is AJRZEUHZJLSOAN-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(2,3)9-8-10(12(4,5)6)13-17(14,15)16-7/h8-10,13H,1-7H3/b9-8+.
What are the key properties of methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate?
methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate has a molecular weight of 263.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate is sourced from PubChem (CID 53260506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).