[2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate

C16H28O5 — CID 59672467

IUPAC[2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate
SMILESC=CCOOCC1CCC(OC(=O)C(C)(C)CC)C(O)C1
InChIInChI=1S/C16H28O5/c1-5-9-19-20-11-12-7-8-14(13(17)10-12)21-15(18)16(3,4)6-2/h5,12-14,17H,1,6-11H2,2-4H3
InChIKeyNOWBFJQLQUJJCB-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.63
Rot. Bonds8

About [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate

[2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 59672467) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID59672467
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name[2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate
SMILESC=CCOOCC1CCC(OC(=O)C(C)(C)CC)C(O)C1
InChIInChI=1S/C16H28O5/c1-5-9-19-20-11-12-7-8-14(13(17)10-12)21-15(18)16(3,4)6-2/h5,12-14,17H,1,6-11H2,2-4H3
InChIKeyNOWBFJQLQUJJCB-UHFFFAOYSA-N
XLogP2.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate
CID 91133199
[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate
CID 167019590
[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
CID 158251874
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate
CID 91552428
[2-(3,3-dihydroxypropoxymethoxy)-4-(ethoxymethoxymethyl)cyclohexyl] 2,2-dimethylbutanoate
CID 91486087
[3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate
CID 58067967
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
[2-(1-methoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 159843651
[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate
CID 177277314

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate (CID 59672467) is [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate is C=CCOOCC1CCC(OC(=O)C(C)(C)CC)C(O)C1.
What is the InChIKey of [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is NOWBFJQLQUJJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-5-9-19-20-11-12-7-8-14(13(17)10-12)21-15(18)16(3,4)6-2/h5,12-14,17H,1,6-11H2,2-4H3.
What are the key properties of [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate?
[2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 300.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59672467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).