(4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene

C14H24O2 — CID 91749646

IUPAC(4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1C=CC(C)[C@H](OOC(C)(C)C)C1
InChIInChI=1S/C14H24O2/c1-10(2)12-8-7-11(3)13(9-12)15-16-14(4,5)6/h7-8,11-13H,1,9H2,2-6H3/t11?,12-,13-/m1/s1
InChIKeyNGRCIIMLAFQTKF-VFRRUGBOSA-N
MW224.34 g/mol
LogP3.89
Rot. Bonds3

About (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene

(4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene (PubChem CID 91749646) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name(4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene
PubChem CID91749646
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1C=CC(C)[C@H](OOC(C)(C)C)C1
InChIInChI=1S/C14H24O2/c1-10(2)12-8-7-11(3)13(9-12)15-16-14(4,5)6/h7-8,11-13H,1,9H2,2-6H3/t11?,12-,13-/m1/s1
InChIKeyNGRCIIMLAFQTKF-VFRRUGBOSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(1S,4S,6R)-6-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 130905987
[(1R,2S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-3-en-1-yl]methanol
CID 15275676
(4,5-dimethylcyclohex-2-ene-1-carbonyl) 4,5-dimethylcyclohex-2-ene-1-carboxylate
CID 141160090
6-ethyl-3-methyl-4-(2-methylprop-2-enoxy)cyclohexene
CID 176618613
tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate
CID 89271681
methyl 4,5-dimethylcyclohex-2-ene-1-carboxylate
CID 58517086
dimethyl 6-methylcyclohex-4-ene-1,3-dicarboxylate
CID 58517083
methyl (4R)-4-methylcyclopent-2-ene-1-carboxylate
CID 134358359
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
methyl (1S,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 46899996
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
[(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 101239631

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene?
The IUPAC name of (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene (CID 91749646) is (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene?
The canonical SMILES for (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene is C=C(C)[C@@H]1C=CC(C)[C@H](OOC(C)(C)C)C1.
What is the InChIKey of (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene?
The InChIKey is NGRCIIMLAFQTKF-VFRRUGBOSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)12-8-7-11(3)13(9-12)15-16-14(4,5)6/h7-8,11-13H,1,9H2,2-6H3/t11?,12-,13-/m1/s1.
What are the key properties of (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene?
(4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene has a molecular weight of 224.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 91749646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).