2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate

C12H18O4 — CID 173386708

IUPAC2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate
SMILESC=CC(C)(C)OC(=O)C1(OO)C=CCCC1
InChIInChI=1S/C12H18O4/c1-4-11(2,3)15-10(13)12(16-14)8-6-5-7-9-12/h4,6,8,14H,1,5,7,9H2,2-3H3
InChIKeyWUHCUEVIXPVKJS-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.46
Rot. Bonds4

About 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate

2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate (PubChem CID 173386708) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate
PubChem CID173386708
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate
SMILESC=CC(C)(C)OC(=O)C1(OO)C=CCCC1
InChIInChI=1S/C12H18O4/c1-4-11(2,3)15-10(13)12(16-14)8-6-5-7-9-12/h4,6,8,14H,1,5,7,9H2,2-3H3
InChIKeyWUHCUEVIXPVKJS-UHFFFAOYSA-N
XLogP2.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate
CID 173386720
bis(1-tert-butylcyclohex-2-en-1-yl) carbonate
CID 175202256
prop-2-enoyl 1-methylcyclohex-2-ene-1-carboxylate
CID 155678353
bis(2-methylbut-3-en-2-yl) (Z)-but-2-enedioate
CID 87169100
2-methylbut-3-en-2-yl 2-chloroprop-2-enoate
CID 139744898
(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
CID 21131315
(1-ethenylcyclohex-2-en-1-yl) 2-methylpropanoate
CID 86205503
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
CID 158843817
ethenyl 1-methylcyclohex-3-ene-1-carboxylate
CID 102248090
1-phenylmethoxycyclohex-2-ene-1-carboxylic acid
CID 150519089
(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 58937620

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate?
The IUPAC name of 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate (CID 173386708) is 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate is C=CC(C)(C)OC(=O)C1(OO)C=CCCC1.
What is the InChIKey of 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate?
The InChIKey is WUHCUEVIXPVKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-11(2,3)15-10(13)12(16-14)8-6-5-7-9-12/h4,6,8,14H,1,5,7,9H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate?
2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 173386708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).