methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate

C19H29NO5S — CID 20670583

IUPACmethyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate
SMILESCCC(C)(CC(C)(C)c1ccc(S(=O)(=O)ON=C(C)C)cc1)C(=O)OC
InChIInChI=1S/C19H29NO5S/c1-8-19(6,17(21)24-7)13-18(4,5)15-9-11-16(12-10-15)26(22,23)25-20-14(2)3/h9-12H,8,13H2,1-7H3
InChIKeyOCUNGAMRBNKVIY-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.04
Rot. Bonds8

About methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate

methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate (PubChem CID 20670583) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate
PubChem CID20670583
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Namemethyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate
SMILESCCC(C)(CC(C)(C)c1ccc(S(=O)(=O)ON=C(C)C)cc1)C(=O)OC
InChIInChI=1S/C19H29NO5S/c1-8-19(6,17(21)24-7)13-18(4,5)15-9-11-16(12-10-15)26(22,23)25-20-14(2)3/h9-12H,8,13H2,1-7H3
InChIKeyOCUNGAMRBNKVIY-UHFFFAOYSA-N
XLogP4.04
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-cyclohexyloxysulfonylphenyl)-2-ethyl-2,4-dimethylpentanoate
CID 20670584
(propan-2-ylideneamino) 4-chlorobenzenesulfonate
CID 155902962
methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate
CID 14899540
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
(4-oxohexan-2-ylideneamino) benzenesulfonate
CID 173378651
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
CID 174116849
2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid
CID 58004877
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
methyl 2-amino-2,4-dimethyl-4-phenylpentanoate
CID 14899524
3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate
CID 70678075

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate?
The IUPAC name of methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate (CID 20670583) is methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate.
What is the SMILES notation for methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate?
The canonical SMILES for methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate is CCC(C)(CC(C)(C)c1ccc(S(=O)(=O)ON=C(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate?
The InChIKey is OCUNGAMRBNKVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-8-19(6,17(21)24-7)13-18(4,5)15-9-11-16(12-10-15)26(22,23)25-20-14(2)3/h9-12H,8,13H2,1-7H3.
What are the key properties of methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate?
methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate has a molecular weight of 383.51 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2,4-dimethyl-4-[4-(propan-2-ylideneamino)oxysulfonylphenyl]pentanoate is sourced from PubChem (CID 20670583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).