(2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid

C20H30O4 — CID 11336587

IUPAC(2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid
SMILESCC1=CC(C)[C@@H](/C(C)=C/CC(C)C)[C@@](C)(C(=O)[C@@H](C)C(=O)O)C1=O
InChIInChI=1S/C20H30O4/c1-11(2)8-9-12(3)16-13(4)10-14(5)17(21)20(16,7)18(22)15(6)19(23)24/h9-11,13,15-16H,8H2,1-7H3,(H,23,24)/b12-9+/t13?,15-,16-,20-/m1/s1
InChIKeyLUKSVRVXTRUYAX-JFPCOJTQSA-N
MW334.46 g/mol
LogP4.06
Rot. Bonds6

About (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid

(2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid (PubChem CID 11336587) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid
PubChem CID11336587
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid
SMILESCC1=CC(C)[C@@H](/C(C)=C/CC(C)C)[C@@](C)(C(=O)[C@@H](C)C(=O)O)C1=O
InChIInChI=1S/C20H30O4/c1-11(2)8-9-12(3)16-13(4)10-14(5)17(21)20(16,7)18(22)15(6)19(23)24/h9-11,13,15-16H,8H2,1-7H3,(H,23,24)/b12-9+/t13?,15-,16-,20-/m1/s1
InChIKeyLUKSVRVXTRUYAX-JFPCOJTQSA-N
XLogP4.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid?
The IUPAC name of (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid (CID 11336587) is (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid is CC1=CC(C)[C@@H](/C(C)=C/CC(C)C)[C@@](C)(C(=O)[C@@H](C)C(=O)O)C1=O.
What is the InChIKey of (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid?
The InChIKey is LUKSVRVXTRUYAX-JFPCOJTQSA-N. The full InChI is InChI=1S/C20H30O4/c1-11(2)8-9-12(3)16-13(4)10-14(5)17(21)20(16,7)18(22)15(6)19(23)24/h9-11,13,15-16H,8H2,1-7H3,(H,23,24)/b12-9+/t13?,15-,16-,20-/m1/s1.
What are the key properties of (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid?
(2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-oxo-3-[(1S,5R,6S)-1,3,5-trimethyl-6-[(E)-5-methylhex-2-en-2-yl]-2-oxocyclohex-3-en-1-yl]propanoic acid is sourced from PubChem (CID 11336587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).