(3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid

C15H18O5 — CID 10107584

IUPAC(3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid
SMILESC=C(C(=O)O)[C@@H](/C=C1/C(=O)C=C[C@@]1(C)O)CCC(C)=O
InChIInChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)/b12-8-/t11-,15-/m1/s1
InChIKeyARZDSTJTDVJYCF-RNJQCAHHSA-N
MW278.30 g/mol
LogP1.43
Rot. Bonds6

About (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid

(3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid (PubChem CID 10107584) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid.

Molecular Properties

Compound Name(3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid
PubChem CID10107584
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid
SMILESC=C(C(=O)O)[C@@H](/C=C1/C(=O)C=C[C@@]1(C)O)CCC(C)=O
InChIInChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)/b12-8-/t11-,15-/m1/s1
InChIKeyARZDSTJTDVJYCF-RNJQCAHHSA-N
XLogP1.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid?
The IUPAC name of (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid (CID 10107584) is (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid.
What is the SMILES notation for (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid?
The canonical SMILES for (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid is C=C(C(=O)O)[C@@H](/C=C1/C(=O)C=C[C@@]1(C)O)CCC(C)=O.
What is the InChIKey of (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid?
The InChIKey is ARZDSTJTDVJYCF-RNJQCAHHSA-N. The full InChI is InChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)/b12-8-/t11-,15-/m1/s1.
What are the key properties of (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid?
(3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid has a molecular weight of 278.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid is sourced from PubChem (CID 10107584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).