[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate

C20H32O2 — CID 122533352

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCCCC1CCC
InChIInChI=1S/C20H32O2/c1-4-7-17-8-5-6-11-20(17,22-19(21)14(2)3)18-13-15-9-10-16(18)12-15/h15-18H,2,4-13H2,1,3H3
InChIKeyCSFRWSJRNMQBSD-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.27
Rot. Bonds5

About [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate

[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate (PubChem CID 122533352) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate
PubChem CID122533352
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCCCC1CCC
InChIInChI=1S/C20H32O2/c1-4-7-17-8-5-6-11-20(17,22-19(21)14(2)3)18-13-15-9-10-16(18)12-15/h15-18H,2,4-13H2,1,3H3
InChIKeyCSFRWSJRNMQBSD-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

2-Propenoic acid, 2-methyl-, bicyclo(2.2.1)hept-2-ylmethyl ester
CID 112032
(Bicyclo[2.2.1]heptan-2-yl)methyl 2-methylprop-2-enoate--butyl 2-methylprop-2-enoate (1/1)
CID 6455265
[2-(2-Bicyclo[2.2.1]heptanyl)-3-methylbutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 69665262
2-(2-Bicyclo[2.2.1]heptanyl)hexan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 69665743
2-(2-Bicyclo[2.2.1]heptanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 69666160
[2-(2-Bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940586
[2-(2-Bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87974881
[2-(2-Bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87975033
[2-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate
CID 90250897
[2-(2-Bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate
CID 90253920
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 91203700
2-(3-Tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91298856

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate (CID 122533352) is [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CC3CCC2C3)CCCCC1CCC.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate?
The InChIKey is CSFRWSJRNMQBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-4-7-17-8-5-6-11-20(17,22-19(21)14(2)3)18-13-15-9-10-16(18)12-15/h15-18H,2,4-13H2,1,3H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate?
[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate has a molecular weight of 304.47 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).