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

C15H22O3 — CID 124527946

IUPAC(2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid
SMILESCC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O
InChIInChI=1S/C15H22O3/c1-5-9(13(17)18)8-10-11-6-7-15(4,12(10)16)14(11,2)3/h8-9,11H,5-7H2,1-4H3,(H,17,18)/b10-8+/t9-,11-,15-/m1/s1
InChIKeyFNLMDINMPUBPBS-YDESVJDASA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds3

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

(2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid (PubChem CID 124527946) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid
PubChem CID124527946
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid
SMILESCC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O
InChIInChI=1S/C15H22O3/c1-5-9(13(17)18)8-10-11-6-7-15(4,12(10)16)14(11,2)3/h8-9,11H,5-7H2,1-4H3,(H,17,18)/b10-8+/t9-,11-,15-/m1/s1
InChIKeyFNLMDINMPUBPBS-YDESVJDASA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid?
The IUPAC name of (2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid (CID 124527946) is (2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid.
What is the SMILES notation for (2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid?
The canonical SMILES for (2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid is CC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid?
The InChIKey is FNLMDINMPUBPBS-YDESVJDASA-N. The full InChI is InChI=1S/C15H22O3/c1-5-9(13(17)18)8-10-11-6-7-15(4,12(10)16)14(11,2)3/h8-9,11H,5-7H2,1-4H3,(H,17,18)/b10-8+/t9-,11-,15-/m1/s1.
What are the key properties of (2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid?
(2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid is sourced from PubChem (CID 124527946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).