methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate

C25H44O5 — CID 10071026

IUPACmethyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCCCCC[C@]1(OCOC)C=CC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C25H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25(30-21-28-2)20-18-22(26)23(25)24(27)29-3/h18,20,23H,4-17,19,21H2,1-3H3/t23-,25-/m0/s1
InChIKeyWTRRAFSJIMDBKP-ZCYQVOJMSA-N
MW424.62 g/mol
LogP6.15
Rot. Bonds19

About methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate

methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 10071026) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID10071026
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Namemethyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCCCCC[C@]1(OCOC)C=CC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C25H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25(30-21-28-2)20-18-22(26)23(25)24(27)29-3/h18,20,23H,4-17,19,21H2,1-3H3/t23-,25-/m0/s1
InChIKeyWTRRAFSJIMDBKP-ZCYQVOJMSA-N
XLogP6.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate (CID 10071026) is methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate is CCCCCCCCCCCCCCCC[C@]1(OCOC)C=CC(=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is WTRRAFSJIMDBKP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25(30-21-28-2)20-18-22(26)23(25)24(27)29-3/h18,20,23H,4-17,19,21H2,1-3H3/t23-,25-/m0/s1.
What are the key properties of methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate?
methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 424.62 g/mol, XLogP of 6.15, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).