ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate

C19H30O3 — CID 124768022

IUPACethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
SMILESCCCC[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C19H30O3/c1-6-8-9-13(17(21)22-7-2)12-14-15-10-11-19(5,16(14)20)18(15,3)4/h12-13,15H,6-11H2,1-5H3/b14-12-/t13-,15-,19-/m1/s1
InChIKeyKPPPEIDHPGRPFO-BJSUFBGJSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds6

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

ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate (PubChem CID 124768022) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
PubChem CID124768022
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
SMILESCCCC[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C19H30O3/c1-6-8-9-13(17(21)22-7-2)12-14-15-10-11-19(5,16(14)20)18(15,3)4/h12-13,15H,6-11H2,1-5H3/b14-12-/t13-,15-,19-/m1/s1
InChIKeyKPPPEIDHPGRPFO-BJSUFBGJSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
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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Related Compounds

ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310126
(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)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 50936616
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
(2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid
CID 124527946
(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-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate?
The IUPAC name of ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate (CID 124768022) is ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate.
What is the SMILES notation for ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate?
The canonical SMILES for ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate is CCCC[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-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate?
The InChIKey is KPPPEIDHPGRPFO-BJSUFBGJSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-8-9-13(17(21)22-7-2)12-14-15-10-11-19(5,16(14)20)18(15,3)4/h12-13,15H,6-11H2,1-5H3/b14-12-/t13-,15-,19-/m1/s1.
What are the key properties of ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate?
ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate has a molecular weight of 306.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate is sourced from PubChem (CID 124768022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).