(1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate

C16H26O4 — CID 72611564

IUPAC(1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate
SMILESCOOCC=CC(=O)OC1(C2CCCC2)CCCCC1
InChIInChI=1S/C16H26O4/c1-18-19-13-7-10-15(17)20-16(11-5-2-6-12-16)14-8-3-4-9-14/h7,10,14H,2-6,8-9,11-13H2,1H3
InChIKeyJVXGDOXBRCNVNJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.56
Rot. Bonds6

About (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate

(1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate (PubChem CID 72611564) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate.

Molecular Properties

Compound Name(1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate
PubChem CID72611564
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate
SMILESCOOCC=CC(=O)OC1(C2CCCC2)CCCCC1
InChIInChI=1S/C16H26O4/c1-18-19-13-7-10-15(17)20-16(11-5-2-6-12-16)14-8-3-4-9-14/h7,10,14H,2-6,8-9,11-13H2,1H3
InChIKeyJVXGDOXBRCNVNJ-UHFFFAOYSA-N
XLogP3.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclohexylcyclopentyl) acetate
CID 12039389
(1-cyclobutylcyclopentyl) acetate
CID 177097462
(1-cyclohexylcyclopropyl) acetate
CID 91131251
(1-methoxycyclohexyl)cyclononane
CID 70179360
(1-cyclohexylcyclohexyl) formate
CID 18360052
(1-cycloheptylcycloheptyl) formate
CID 18360055
(1-cyclohexylcyclohexyl) (2R)-2-fluoropentanoate
CID 158761805
1-(1-cyclopentylcyclohexyl)oxycarbonylcyclopentane-1-carboxylic acid
CID 170443098
(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid
CID 172565499
(1-cyclohexylcyclohexyl) 3-(diethylamino)propanoate;hydrochloride
CID 6218
1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372407
3-(1-cyclohexylcyclohexyl)oxycarbonylpentanoic acid
CID 121273660

Frequently Asked Questions

What is the IUPAC name of (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate?
The IUPAC name of (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate (CID 72611564) is (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate.
What is the SMILES notation for (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate?
The canonical SMILES for (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate is COOCC=CC(=O)OC1(C2CCCC2)CCCCC1.
What is the InChIKey of (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate?
The InChIKey is JVXGDOXBRCNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-18-19-13-7-10-15(17)20-16(11-5-2-6-12-16)14-8-3-4-9-14/h7,10,14H,2-6,8-9,11-13H2,1H3.
What are the key properties of (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate?
(1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentylcyclohexyl) 4-methylperoxybut-2-enoate is sourced from PubChem (CID 72611564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).