ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate

C14H21IO4 — CID 101412876

IUPACethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate
SMILESCCCCCC1=CC(=O)OC(CI)(C(=O)OCC)C1
InChIInChI=1S/C14H21IO4/c1-3-5-6-7-11-8-12(16)19-14(9-11,10-15)13(17)18-4-2/h8H,3-7,9-10H2,1-2H3
InChIKeyCLJAFZAGXVGHGP-UHFFFAOYSA-N
MW380.22 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate

ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate (PubChem CID 101412876) has the molecular formula C14H21IO4 and a molecular weight of 380.22 g/mol. Its IUPAC name is ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate
PubChem CID101412876
Molecular FormulaC14H21IO4
Molecular Weight380.22 g/mol
Exact Mass380.05
IUPAC Nameethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate
SMILESCCCCCC1=CC(=O)OC(CI)(C(=O)OCC)C1
InChIInChI=1S/C14H21IO4/c1-3-5-6-7-11-8-12(16)19-14(9-11,10-15)13(17)18-4-2/h8H,3-7,9-10H2,1-2H3
InChIKeyCLJAFZAGXVGHGP-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate?
The IUPAC name of ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate (CID 101412876) is ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate.
What is the SMILES notation for ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate?
The canonical SMILES for ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate is CCCCCC1=CC(=O)OC(CI)(C(=O)OCC)C1.
What is the InChIKey of ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate?
The InChIKey is CLJAFZAGXVGHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IO4/c1-3-5-6-7-11-8-12(16)19-14(9-11,10-15)13(17)18-4-2/h8H,3-7,9-10H2,1-2H3.
What are the key properties of ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate?
ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate has a molecular weight of 380.22 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(iodomethyl)-6-oxo-4-pentyl-3H-pyran-2-carboxylate is sourced from PubChem (CID 101412876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).