ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate

C18H28O3 — CID 23310126

IUPACethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
SMILESCCC[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C18H28O3/c1-6-8-12(16(20)21-7-2)11-13-14-9-10-18(5,15(13)19)17(14,3)4/h11-12,14H,6-10H2,1-5H3/b13-11+/t12-,14+,18+/m1/s1
InChIKeyKOEGLWOALZQQBJ-WFACEFRESA-N
MW292.42 g/mol
LogP3.92
Rot. Bonds5

About ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate

ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate (PubChem CID 23310126) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
PubChem CID23310126
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
SMILESCCC[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C18H28O3/c1-6-8-12(16(20)21-7-2)11-13-14-9-10-18(5,15(13)19)17(14,3)4/h11-12,14H,6-10H2,1-5H3/b13-11+/t12-,14+,18+/m1/s1
InChIKeyKOEGLWOALZQQBJ-WFACEFRESA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate with MolForge

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Related Compounds

ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 124768022
ethyl (2S)-4-methyl-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 124768036
ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 124527942
(2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid
CID 124768687
(2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid
CID 124527946
(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 50936616
(2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid
CID 124767775
(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310143
ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 98103129
phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 122405407
(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103201
(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
CID 7159050

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
The IUPAC name of ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate (CID 23310126) is ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate.
What is the SMILES notation for ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
The canonical SMILES for ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate is CCC[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
The InChIKey is KOEGLWOALZQQBJ-WFACEFRESA-N. The full InChI is InChI=1S/C18H28O3/c1-6-8-12(16(20)21-7-2)11-13-14-9-10-18(5,15(13)19)17(14,3)4/h11-12,14H,6-10H2,1-5H3/b13-11+/t12-,14+,18+/m1/s1.
What are the key properties of ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate has a molecular weight of 292.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate is sourced from PubChem (CID 23310126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).