(2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid

C17H26O3 — CID 124768687

IUPAC(2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid
SMILESCCCC[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O
InChIInChI=1S/C17H26O3/c1-5-6-7-11(15(19)20)10-12-13-8-9-17(4,14(12)18)16(13,2)3/h10-11,13H,5-9H2,1-4H3,(H,19,20)/b12-10-/t11-,13+,17+/m0/s1
InChIKeyRRUIXALRRZOOAM-VDJIQVDYSA-N
MW278.39 g/mol
LogP3.83
Rot. Bonds5

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

(2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid (PubChem CID 124768687) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid
PubChem CID124768687
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid
SMILESCCCC[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O
InChIInChI=1S/C17H26O3/c1-5-6-7-11(15(19)20)10-12-13-8-9-17(4,14(12)18)16(13,2)3/h10-11,13H,5-9H2,1-4H3,(H,19,20)/b12-10-/t11-,13+,17+/m0/s1
InChIKeyRRUIXALRRZOOAM-VDJIQVDYSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid with MolForge

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Related Compounds

(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 50936616
ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 124768022
(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
ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310126
(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
ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 124527942
(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310143
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid?
The IUPAC name of (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid (CID 124768687) is (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid.
What is the SMILES notation for (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid?
The canonical SMILES for (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid is CCCC[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid?
The InChIKey is RRUIXALRRZOOAM-VDJIQVDYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-6-7-11(15(19)20)10-12-13-8-9-17(4,14(12)18)16(13,2)3/h10-11,13H,5-9H2,1-4H3,(H,19,20)/b12-10-/t11-,13+,17+/m0/s1.
What are the key properties of (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid?
(2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid has a molecular weight of 278.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid is sourced from PubChem (CID 124768687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).