[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate

C21H32O4 — CID 126595758

IUPAC[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C2CCC(OC(=O)C(=C)C)CC2)CC1
InChIInChI=1S/C21H32O4/c1-14(2)20(22)24-18-7-5-6-16(8-11-18)17-9-12-19(13-10-17)25-21(23)15(3)4/h16-19H,1,3,5-13H2,2,4H3
InChIKeyKPWVTODGSXJXPS-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.73
Rot. Bonds5

About [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate

[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate (PubChem CID 126595758) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
PubChem CID126595758
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C2CCC(OC(=O)C(=C)C)CC2)CC1
InChIInChI=1S/C21H32O4/c1-14(2)20(22)24-18-7-5-6-16(8-11-18)17-9-12-19(13-10-17)25-21(23)15(3)4/h16-19H,1,3,5-13H2,2,4H3
InChIKeyKPWVTODGSXJXPS-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
[4-[4-[cyclohexyl-(4-cyclohexylcyclohexyl)amino]cyclohexyl]cyclohexyl] 2-methylprop-2-enoate
CID 140571076
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclobutyl 2-methylprop-2-enoate;ethyl prop-2-enoate
CID 70467562
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
[3-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 141303889
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
(3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate
CID 118603756

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate (CID 126595758) is [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(C2CCC(OC(=O)C(=C)C)CC2)CC1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate?
The InChIKey is KPWVTODGSXJXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-14(2)20(22)24-18-7-5-6-16(8-11-18)17-9-12-19(13-10-17)25-21(23)15(3)4/h16-19H,1,3,5-13H2,2,4H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate?
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126595758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).