ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate

C17H26O3 — CID 11000394

IUPACethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate
SMILESCCOC(=O)/C(=C\CC[C@@]1(C)C(=O)[C@@H]2CC[C@H]1C2)CC
InChIInChI=1S/C17H26O3/c1-4-12(16(19)20-5-2)7-6-10-17(3)14-9-8-13(11-14)15(17)18/h7,13-14H,4-6,8-11H2,1-3H3/b12-7-/t13-,14+,17-/m1/s1
InChIKeyAAYPSPZMIGQEQF-ZGQFWTLSSA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds6

About ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate

ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate (PubChem CID 11000394) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate
PubChem CID11000394
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate
SMILESCCOC(=O)/C(=C\CC[C@@]1(C)C(=O)[C@@H]2CC[C@H]1C2)CC
InChIInChI=1S/C17H26O3/c1-4-12(16(19)20-5-2)7-6-10-17(3)14-9-8-13(11-14)15(17)18/h7,13-14H,4-6,8-11H2,1-3H3/b12-7-/t13-,14+,17-/m1/s1
InChIKeyAAYPSPZMIGQEQF-ZGQFWTLSSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}

Analyze ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate with MolForge

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Related Compounds

ethyl (Z)-2-methyl-5-[(2R)-2-methyl-3-oxo-2-bicyclo[2.2.2]octanyl]pent-2-enoate
CID 15818383
ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate
CID 10636490
ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate
CID 164833339
2-methyl-5-[(2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
CID 54154316
(Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
CID 6857681
(Z)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
CID 118978202
ethyl 2-ethyl-5-oxohex-2-enoate
CID 71391359
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
ethyl 2-(methoxymethylidene)butanoate
CID 71389545
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
ethyl 2-(oxetan-2-ylmethylidene)butanoate
CID 66839897
5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-en-1-ol;(Z)-2-methyl-5-[(1S,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
CID 159532023

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate?
The IUPAC name of ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate (CID 11000394) is ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate?
The canonical SMILES for ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate is CCOC(=O)/C(=C\CC[C@@]1(C)C(=O)[C@@H]2CC[C@H]1C2)CC.
What is the InChIKey of ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate?
The InChIKey is AAYPSPZMIGQEQF-ZGQFWTLSSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-12(16(19)20-5-2)7-6-10-17(3)14-9-8-13(11-14)15(17)18/h7,13-14H,4-6,8-11H2,1-3H3/b12-7-/t13-,14+,17-/m1/s1.
What are the key properties of ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate?
ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate is sourced from PubChem (CID 11000394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).