[(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate

C20H34O5 — CID 139585227

IUPAC[(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCC(O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,17,19,22,24H,3-13H2,1-2H3/t17?,19-,20-/m0/s1
InChIKeyIRRNJKVWWBHIHN-MFUMQWNRSA-N
MW354.49 g/mol
LogP3.46
Rot. Bonds13

About [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate

[(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 139585227) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID139585227
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCC(O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,17,19,22,24H,3-13H2,1-2H3/t17?,19-,20-/m0/s1
InChIKeyIRRNJKVWWBHIHN-MFUMQWNRSA-N
XLogP3.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate (CID 139585227) is [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate is CCCCCCCCCCCCC(O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is IRRNJKVWWBHIHN-MFUMQWNRSA-N. The full InChI is InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,17,19,22,24H,3-13H2,1-2H3/t17?,19-,20-/m0/s1.
What are the key properties of [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate?
[(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 354.49 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 139585227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).