[4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate

C15H27NO3 — CID 123962636

IUPAC[4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1CC(C)(C)C(NO)C(C)(C)C1
InChIInChI=1S/C15H27NO3/c1-7-10(2)12(17)19-11-8-14(3,4)13(16-18)15(5,6)9-11/h7,11,13,16,18H,8-9H2,1-6H3/b10-7-
InChIKeyUZPTWXPGXWSZTI-YFHOEESVSA-N
MW269.38 g/mol
LogP3.06
Rot. Bonds3

About [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate

[4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate (PubChem CID 123962636) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID123962636
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name[4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1CC(C)(C)C(NO)C(C)(C)C1
InChIInChI=1S/C15H27NO3/c1-7-10(2)12(17)19-11-8-14(3,4)13(16-18)15(5,6)9-11/h7,11,13,16,18H,8-9H2,1-6H3/b10-7-
InChIKeyUZPTWXPGXWSZTI-YFHOEESVSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
oxiran-2-yl (E)-2-methylbut-2-enoate
CID 151801288
(Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 162866989
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283
tetrakis(2,2,6,6-tetramethylpiperidin-4-yl) ethene-1,1,2,2-tetracarboxylate
CID 22761497
[4-(ethylcarbamoylamino)cyclohexyl] (Z)-2-methylbut-2-enoate
CID 97416620
(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 102481533
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
CID 162996037
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate
CID 162866336
[(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
CID 163012216

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate (CID 123962636) is [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC1CC(C)(C)C(NO)C(C)(C)C1.
What is the InChIKey of [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate?
The InChIKey is UZPTWXPGXWSZTI-YFHOEESVSA-N. The full InChI is InChI=1S/C15H27NO3/c1-7-10(2)12(17)19-11-8-14(3,4)13(16-18)15(5,6)9-11/h7,11,13,16,18H,8-9H2,1-6H3/b10-7-.
What are the key properties of [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate?
[4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate has a molecular weight of 269.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 123962636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).