methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate

C23H40O4 — CID 10362397

IUPACmethyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCC1(O)C=CC(=O)C1C(=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
InChIKeyKWZRXBBTMLZDDX-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.52
Rot. Bonds16

About methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate

methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 10362397) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID10362397
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namemethyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCC1(O)C=CC(=O)C1C(=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
InChIKeyKWZRXBBTMLZDDX-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate (CID 10362397) is methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate is CCCCCCCCCCCCCCCCC1(O)C=CC(=O)C1C(=O)OC.
What is the InChIKey of methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is KWZRXBBTMLZDDX-UHFFFAOYSA-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.
What are the key properties of methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
methyl 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 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10362397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).