[3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate

C19H30O2 — CID 135742548

IUPAC[3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC(C23CCC(C2)C(C)(C)C3C)C1
InChIInChI=1S/C19H30O2/c1-5-17(20)21-16-8-6-7-14(11-16)19-10-9-15(12-19)18(3,4)13(19)2/h5,13-16H,1,6-12H2,2-4H3
InChIKeyUFTIAOIXDYVRGG-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.74
Rot. Bonds3

About [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate

[3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate (PubChem CID 135742548) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate
PubChem CID135742548
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC(C23CCC(C2)C(C)(C)C3C)C1
InChIInChI=1S/C19H30O2/c1-5-17(20)21-16-8-6-7-14(11-16)19-10-9-15(12-19)18(3,4)13(19)2/h5,13-16H,1,6-12H2,2-4H3
InChIKeyUFTIAOIXDYVRGG-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
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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Related Compounds

[(1R,3S)-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761540
[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761539
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate
CID 20727671
CID 159294157
CID 159294157
(2,2,6-trimethylpiperidin-4-yl) prop-2-enoate
CID 144639404
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
(2,6-dimethylcyclohexyl) prop-2-enoate
CID 67392274
cyclododecyl prop-2-enoate;prop-2-enoic acid
CID 162264812
(4-ethyl-3-propylcyclohexyl) prop-2-enoate
CID 166969439
(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate
CID 122518354
2-(4-prop-2-enoyloxycyclohexyl)acetic acid
CID 138732597

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate?
The IUPAC name of [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate (CID 135742548) is [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate.
What is the SMILES notation for [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate?
The canonical SMILES for [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCCC(C23CCC(C2)C(C)(C)C3C)C1.
What is the InChIKey of [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate?
The InChIKey is UFTIAOIXDYVRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-17(20)21-16-8-6-7-14(11-16)19-10-9-15(12-19)18(3,4)13(19)2/h5,13-16H,1,6-12H2,2-4H3.
What are the key properties of [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate?
[3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate has a molecular weight of 290.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate is sourced from PubChem (CID 135742548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).