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

C20H32O5 — CID 139585777

IUPAC[(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCC(=O)[C@]1(O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C20H32O5/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/h14-15,19,24H,3-13H2,1-2H3/t19-,20+/m1/s1
InChIKeyNTQWRCCBLDPDFL-UXHICEINSA-N
MW352.47 g/mol
LogP3.67
Rot. Bonds13

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

[(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate (PubChem CID 139585777) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate
PubChem CID139585777
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCC(=O)[C@]1(O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C20H32O5/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/h14-15,19,24H,3-13H2,1-2H3/t19-,20+/m1/s1
InChIKeyNTQWRCCBLDPDFL-UXHICEINSA-N
XLogP3.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate (CID 139585777) is [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-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 [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate?
The InChIKey is NTQWRCCBLDPDFL-UXHICEINSA-N. The full InChI is InChI=1S/C20H32O5/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/h14-15,19,24H,3-13H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate?
[(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate has a molecular weight of 352.47 g/mol, XLogP of 3.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 139585777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).