ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate

C17H26O3 — CID 15818383

IUPACethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate
SMILESCCOC(=O)/C(C)=C\CC[C@@]1(C)C(=O)C2CCC1CC2
InChIInChI=1S/C17H26O3/c1-4-20-16(19)12(2)6-5-11-17(3)14-9-7-13(8-10-14)15(17)18/h6,13-14H,4-5,7-11H2,1-3H3/b12-6-/t13?,14?,17-/m1/s1
InChIKeySAUZHQWEIFRNHU-VBHDUYEDSA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds5

About ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate

ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate (PubChem CID 15818383) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate
PubChem CID15818383
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate
SMILESCCOC(=O)/C(C)=C\CC[C@@]1(C)C(=O)C2CCC1CC2
InChIInChI=1S/C17H26O3/c1-4-20-16(19)12(2)6-5-11-17(3)14-9-7-13(8-10-14)15(17)18/h6,13-14H,4-5,7-11H2,1-3H3/b12-6-/t13?,14?,17-/m1/s1
InChIKeySAUZHQWEIFRNHU-VBHDUYEDSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate (CID 15818383) is ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate is CCOC(=O)/C(C)=C\CC[C@@]1(C)C(=O)C2CCC1CC2.
What is the InChIKey of ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate?
The InChIKey is SAUZHQWEIFRNHU-VBHDUYEDSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-20-16(19)12(2)6-5-11-17(3)14-9-7-13(8-10-14)15(17)18/h6,13-14H,4-5,7-11H2,1-3H3/b12-6-/t13?,14?,17-/m1/s1.
What are the key properties of ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate?
ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate is sourced from PubChem (CID 15818383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).