2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate

C14H22O2 — CID 102248229

IUPAC2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CCC2CC1C2(C)C
InChIInChI=1S/C14H22O2/c1-4-13(15)16-8-7-10-5-6-11-9-12(10)14(11,2)3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyXPXZMRFNDXTIGV-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.18
Rot. Bonds4

About 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate

2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate (PubChem CID 102248229) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
PubChem CID102248229
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CCC2CC1C2(C)C
InChIInChI=1S/C14H22O2/c1-4-13(15)16-8-7-10-5-6-11-9-12(10)14(11,2)3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyXPXZMRFNDXTIGV-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.18
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

2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate
CID 25265579
2-(2-ethylcyclopropyl)ethyl prop-2-enoate
CID 59721630
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate
CID 15851152
3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 89276186
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate
CID 16732805
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
CID 89033561
2-[10-(2-prop-2-enoyloxyethyl)-3-tricyclo[5.2.1.02,6]decanyl]ethyl prop-2-enoate
CID 134574362
(1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane
CID 67883714
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
CID 101075390

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate?
The IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate (CID 102248229) is 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate is C=CC(=O)OCCC1CCC2CC1C2(C)C.
What is the InChIKey of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate?
The InChIKey is XPXZMRFNDXTIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-13(15)16-8-7-10-5-6-11-9-12(10)14(11,2)3/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate?
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate is sourced from PubChem (CID 102248229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).