[3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate

C19H30O2 — CID 91997189

IUPAC[3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC(C2CC3CC2C(C)C3(C)C)C1
InChIInChI=1S/C19H30O2/c1-5-18(20)21-15-8-6-7-13(9-15)17-11-14-10-16(17)12(2)19(14,3)4/h5,12-17H,1,6-11H2,2-4H3
InChIKeyCDBRNGRSVNBVLJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.59
Rot. Bonds3

About [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate

[3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate (PubChem CID 91997189) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate
PubChem CID91997189
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC(C2CC3CC2C(C)C3(C)C)C1
InChIInChI=1S/C19H30O2/c1-5-18(20)21-15-8-6-7-13(9-15)17-11-14-10-16(17)12(2)19(14,3)4/h5,12-17H,1,6-11H2,2-4H3
InChIKeyCDBRNGRSVNBVLJ-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate?
The IUPAC name of [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate (CID 91997189) is [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate.
What is the SMILES notation for [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate?
The canonical SMILES for [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCCC(C2CC3CC2C(C)C3(C)C)C1.
What is the InChIKey of [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate?
The InChIKey is CDBRNGRSVNBVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-18(20)21-15-8-6-7-13(9-15)17-11-14-10-16(17)12(2)19(14,3)4/h5,12-17H,1,6-11H2,2-4H3.
What are the key properties of [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate?
[3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate has a molecular weight of 290.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate is sourced from PubChem (CID 91997189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).