methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate

C23H40O4 — CID 11760693

IUPACmethyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCCCCC[C@@]1(O)C=CC(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19,21,26H,3-16,18H2,1-2H3/t21-,23-/m1/s1
InChIKeyKWZRXBBTMLZDDX-FYYLOGMGSA-N
MW380.57 g/mol
LogP5.52
Rot. Bonds16

About methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate

methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 11760693) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID11760693
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namemethyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCCCCC[C@@]1(O)C=CC(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19,21,26H,3-16,18H2,1-2H3/t21-,23-/m1/s1
InChIKeyKWZRXBBTMLZDDX-FYYLOGMGSA-N
XLogP5.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate with MolForge

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Related Compounds

Pga1
CID 5281912
8-iso-PGA1
CID 6473771
Untenone A
CID 11014401
15(R)-15-methyl Prostaglandin A2
CID 35020910
NCGC00381246-01_C20H30O5_2-Cyclopentene-1-octanoic acid, 1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-
CID 45782994
Prostaglandin A1 ethyl ester
CID 12149511
Achimilic acid
CID 131752170
Prostaglandin A-1
CID 157009857
(1S,2S)-2-Hexadecyl-2-methoxymethoxy-5-oxo-cyclopent-3-enecarboxylic acid methyl ester
CID 10071026
(5R)-5-[4-[(1S,5R)-1-hydroxy-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]butyl]oxolan-2-one
CID 24850096
Prostaglandin A1 methyl ester
CID 10427969
8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}octanoic acid
CID 24978539

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate (CID 11760693) is methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate is CCCCCCCCCCCCCCCC[C@@]1(O)C=CC(=O)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is KWZRXBBTMLZDDX-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19,21,26H,3-16,18H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 380.57 g/mol, XLogP of 5.52, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 11760693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).