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

C25H44O5 — CID 10938803

IUPACmethyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCC1(OCOC)C=CC(=O)C1C(=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
InChIKeyWTRRAFSJIMDBKP-UHFFFAOYSA-N
MW424.62 g/mol
LogP6.15
Rot. Bonds19

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

methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 10938803) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID10938803
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Namemethyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCC1(OCOC)C=CC(=O)C1C(=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
InChIKeyWTRRAFSJIMDBKP-UHFFFAOYSA-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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Related Compounds

Untenone A
CID 11014401
(1S,2S)-2-Hexadecyl-2-methoxymethoxy-5-oxo-cyclopent-3-enecarboxylic acid methyl ester
CID 10071026
CID 11760693
CID 11760693
bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate
CID 135006554
ethyl 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate
CID 138967111
ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate
CID 138967112
methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate
CID 162400093
(4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one
CID 11057650
Methyl 2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
CID 10362397
1-Methyl-4-oxo-5-pentylcyclopent-2-EN-1-YL acetate
CID 13517255
(5-Heptyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
CID 20238207
(5-Hexyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
CID 20238215

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate (CID 10938803) is methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate is CCCCCCCCCCCCCCCCC1(OCOC)C=CC(=O)C1C(=O)OC.
What is the InChIKey of methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is WTRRAFSJIMDBKP-UHFFFAOYSA-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.
What are the key properties of methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate?
methyl 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 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10938803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).