methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate

C23H40O3 — CID 11842931

IUPACmethyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)CC1
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-21(24)22(20)23(25)26-2/h3-19H2,1-2H3
InChIKeyNCIRKXCDHJIOPB-UHFFFAOYSA-N
MW364.57 g/mol
LogP6.69
Rot. Bonds16

About methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate

methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate (PubChem CID 11842931) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate
PubChem CID11842931
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Namemethyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)CC1
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-21(24)22(20)23(25)26-2/h3-19H2,1-2H3
InChIKeyNCIRKXCDHJIOPB-UHFFFAOYSA-N
XLogP6.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate (CID 11842931) is methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate is CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)CC1.
What is the InChIKey of methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is NCIRKXCDHJIOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-21(24)22(20)23(25)26-2/h3-19H2,1-2H3.
What are the key properties of methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate?
methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 364.57 g/mol, XLogP of 6.69, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexadecyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 11842931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).