2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate

C17H28O3 — CID 129070740

IUPAC2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1CC2CC1CC2CC(C)(C)O
InChIInChI=1S/C17H28O3/c1-11(2)16(18)20-6-5-12-7-14-8-13(12)9-15(14)10-17(3,4)19/h12-15,19H,1,5-10H2,2-4H3
InChIKeyVGFXTLAKBXJXFJ-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.32
Rot. Bonds6

About 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate

2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate (PubChem CID 129070740) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
PubChem CID129070740
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1CC2CC1CC2CC(C)(C)O
InChIInChI=1S/C17H28O3/c1-11(2)16(18)20-6-5-12-7-14-8-13(12)9-15(14)10-17(3,4)19/h12-15,19H,1,5-10H2,2-4H3
InChIKeyVGFXTLAKBXJXFJ-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]ethyl 2,2-dimethylpropanoate
CID 130411198
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785
[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163675074
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate
CID 67949279
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58252791
(5-propyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 58963993
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate (CID 129070740) is 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC1CC2CC1CC2CC(C)(C)O.
What is the InChIKey of 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
The InChIKey is VGFXTLAKBXJXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-11(2)16(18)20-6-5-12-7-14-8-13(12)9-15(14)10-17(3,4)19/h12-15,19H,1,5-10H2,2-4H3.
What are the key properties of 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate?
2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 280.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 129070740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).