[1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate

C16H26O3 — CID 89090537

IUPAC[1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)CC)CCCCC1C1CO1
InChIInChI=1S/C16H26O3/c1-5-12(4)16(19-15(17)11(2)3)9-7-6-8-13(16)14-10-18-14/h12-14H,2,5-10H2,1,3-4H3
InChIKeyRFYSHJNRIQXPFM-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.48
Rot. Bonds5

About [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate

[1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 89090537) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID89090537
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)CC)CCCCC1C1CO1
InChIInChI=1S/C16H26O3/c1-5-12(4)16(19-15(17)11(2)3)9-7-6-8-13(16)14-10-18-14/h12-14H,2,5-10H2,1,3-4H3
InChIKeyRFYSHJNRIQXPFM-UHFFFAOYSA-N
XLogP3.48
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-cyclopentyl-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
CID 171726372
methyl 2-(2-methylprop-2-enoyloxy)-2-propan-2-ylcyclohexane-1-carboxylate
CID 135226801
(1-butyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl) 2-methylprop-2-enoate
CID 164546899
(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
CID 122533391
1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate
CID 164546417
1-bicyclo[6.2.2]dodecanyl 2-methylprop-2-enoate
CID 164546621
[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58734431
1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate
CID 164546575
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate
CID 139845851
(1-methyl-2-propoxycyclohexyl) 2-methylprop-2-enoate
CID 58844002
(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate
CID 164546618

Frequently Asked Questions

What is the IUPAC name of [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate (CID 89090537) is [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)CC)CCCCC1C1CO1.
What is the InChIKey of [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is RFYSHJNRIQXPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-12(4)16(19-15(17)11(2)3)9-7-6-8-13(16)14-10-18-14/h12-14H,2,5-10H2,1,3-4H3.
What are the key properties of [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate?
[1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89090537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).