2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate

C12H20O4 — CID 173386720

IUPAC2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate
SMILESC=CC(C)(C)OC(=O)C1(OO)CCCCC1
InChIInChI=1S/C12H20O4/c1-4-11(2,3)15-10(13)12(16-14)8-6-5-7-9-12/h4,14H,1,5-9H2,2-3H3
InChIKeyKOYJHDBCUNUCSW-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.69
Rot. Bonds4

About 2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate

2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate (PubChem CID 173386720) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate
PubChem CID173386720
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate
SMILESC=CC(C)(C)OC(=O)C1(OO)CCCCC1
InChIInChI=1S/C12H20O4/c1-4-11(2,3)15-10(13)12(16-14)8-6-5-7-9-12/h4,14H,1,5-9H2,2-3H3
InChIKeyKOYJHDBCUNUCSW-UHFFFAOYSA-N
XLogP2.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.69
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-hydroperoxycyclohex-2-ene-1-carboxylate
CID 173386708
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-(1-methoxycycloheptyl)but-3-en-1-one
CID 116750387
methyl 1-prop-2-enoxycyclohexane-1-carboxylate
CID 130466447
[1-[2-(1-prop-2-enoyloxycyclohexyl)propan-2-yl]cyclohexyl] prop-2-enoate
CID 20502006
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
CID 174428649
(1-methylcyclohexyl) 1-formyloxycyclohexane-1-carboxylate
CID 91801893
tert-butyl 1-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethoxy]cyclopentane-1-carboxylate
CID 122573455

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate?
The IUPAC name of 2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate (CID 173386720) is 2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate?
The canonical SMILES for 2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate is C=CC(C)(C)OC(=O)C1(OO)CCCCC1.
What is the InChIKey of 2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate?
The InChIKey is KOYJHDBCUNUCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-11(2,3)15-10(13)12(16-14)8-6-5-7-9-12/h4,14H,1,5-9H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate?
2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 2.69, 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-hydroperoxycyclohexane-1-carboxylate is sourced from PubChem (CID 173386720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).