2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate

C17H28O2 — CID 89033561

IUPAC2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1C2CCCC2C(C)(C)C1(C)C
InChIInChI=1S/C17H28O2/c1-6-15(18)19-11-10-14-12-8-7-9-13(12)16(2,3)17(14,4)5/h6,12-14H,1,7-11H2,2-5H3
InChIKeyOPNCKOBKULHIBM-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.20
Rot. Bonds4

About 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate

2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate (PubChem CID 89033561) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
PubChem CID89033561
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1C2CCCC2C(C)(C)C1(C)C
InChIInChI=1S/C17H28O2/c1-6-15(18)19-11-10-14-12-8-7-9-13(12)16(2,3)17(14,4)5/h6,12-14H,1,7-11H2,2-5H3
InChIKeyOPNCKOBKULHIBM-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.20
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-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
CID 102248229
2-(3-hydroxycyclohexyl)ethyl prop-2-enoate
CID 171776027
3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 89276186
2-(dicyclopentylamino)ethyl prop-2-enoate
CID 176910236
3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
2-[4-butyl-1-(2-prop-2-enoyloxyethyl)cyclohexyl]ethyl prop-2-enoate
CID 129143051
2-(2-ethylcyclopropyl)ethyl prop-2-enoate
CID 59721630
2-[1-(acetyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]ethyl prop-2-enoate
CID 135181106
[(1S,2R,6S,7R,8R,9S)-9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 129490885
[(1S,2R,6R,7R,8R,9S)-9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 129490884
2-(2-prop-2-enoyloxyethyl)cyclohexane-1-carboxylic acid
CID 59129651
2-(oxan-2-yl)ethyl prop-2-enoate
CID 141407078

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate (CID 89033561) is 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate is C=CC(=O)OCCC1C2CCCC2C(C)(C)C1(C)C.
What is the InChIKey of 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate?
The InChIKey is OPNCKOBKULHIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-15(18)19-11-10-14-12-8-7-9-13(12)16(2,3)17(14,4)5/h6,12-14H,1,7-11H2,2-5H3.
What are the key properties of 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate?
2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate has a molecular weight of 264.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate is sourced from PubChem (CID 89033561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).