2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol

C23H38O5 — CID 143448441

IUPAC2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
SMILESC=C(C)C(=O)OC1CC2CCC1C2.CC(OC1CC2CCC1C2)OC(C)(C)O
InChIInChI=1S/C12H22O3.C11H16O2/c1-8(15-12(2,3)13)14-11-7-9-4-5-10(11)6-9;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8/h8-11,13H,4-7H2,1-3H3;8-10H,1,3-6H2,2H3
InChIKeyCHRWZFDKUJIIJU-UHFFFAOYSA-N
MW394.55 g/mol
LogP4.58
Rot. Bonds6

About 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol

2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol (PubChem CID 143448441) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
PubChem CID143448441
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
SMILESC=C(C)C(=O)OC1CC2CCC1C2.CC(OC1CC2CCC1C2)OC(C)(C)O
InChIInChI=1S/C12H22O3.C11H16O2/c1-8(15-12(2,3)13)14-11-7-9-4-5-10(11)6-9;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8/h8-11,13H,4-7H2,1-3H3;8-10H,1,3-6H2,2H3
InChIKeyCHRWZFDKUJIIJU-UHFFFAOYSA-N
XLogP4.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
CID 157193732
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate
CID 143139271
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate
CID 123549392
2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823666
[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 89359573
2-but-3-en-2-yloxybicyclo[2.2.1]heptane
CID 70152975
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595
8-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;4-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol;5-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol;tris(methyl 2-methylprop-2-enoate)
CID 160779860
1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 19602202
2-adamantyl 2-methylprop-2-enoate
CID 12039948

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol (CID 143448441) is 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol is C=C(C)C(=O)OC1CC2CCC1C2.CC(OC1CC2CCC1C2)OC(C)(C)O.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol?
The InChIKey is CHRWZFDKUJIIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C11H16O2/c1-8(15-12(2,3)13)14-11-7-9-4-5-10(11)6-9;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8/h8-11,13H,4-7H2,1-3H3;8-10H,1,3-6H2,2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol?
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol has a molecular weight of 394.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol is sourced from PubChem (CID 143448441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).