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

C17H25O3- — CID 23310143

IUPAC(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
SMILESCC(C)C[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)[O-]
InChIInChI=1S/C17H26O3/c1-10(2)8-11(15(19)20)9-12-13-6-7-17(5,14(12)18)16(13,3)4/h9-11,13H,6-8H2,1-5H3,(H,19,20)/p-1/b12-9+/t11-,13-,17-/m0/s1
InChIKeyZDKBDLUPBIVDFF-CWNRWNDQSA-M
MW277.38 g/mol
LogP2.35
Rot. Bonds4

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

(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate (PubChem CID 23310143) has the molecular formula C17H25O3- and a molecular weight of 277.38 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
PubChem CID23310143
Molecular FormulaC17H25O3-
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
SMILESCC(C)C[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)[O-]
InChIInChI=1S/C17H26O3/c1-10(2)8-11(15(19)20)9-12-13-6-7-17(5,14(12)18)16(13,3)4/h9-11,13H,6-8H2,1-5H3,(H,19,20)/p-1/b12-9+/t11-,13-,17-/m0/s1
InChIKeyZDKBDLUPBIVDFF-CWNRWNDQSA-M
XLogP2.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.35
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

(2R)-4-methyl-2-[(E)-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoic acid
CID 7159042
ethyl (2S)-4-methyl-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 124768036
(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 50936616
(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)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid
CID 124768687
ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310126
ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 124768022
(1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one
CID 23310151
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102644
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
The IUPAC name of (2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate (CID 23310143) is (2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate.
What is the SMILES notation for (2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
The canonical SMILES for (2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate is CC(C)C[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)[O-].
What is the InChIKey of (2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
The InChIKey is ZDKBDLUPBIVDFF-CWNRWNDQSA-M. The full InChI is InChI=1S/C17H26O3/c1-10(2)8-11(15(19)20)9-12-13-6-7-17(5,14(12)18)16(13,3)4/h9-11,13H,6-8H2,1-5H3,(H,19,20)/p-1/b12-9+/t11-,13-,17-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate has a molecular weight of 277.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate is sourced from PubChem (CID 23310143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).