methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate

C13H22O3 — CID 134993209

IUPACmethyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate
SMILESCCCCCCC1C=C(C)C(C(=O)OC)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-7-8-11-9-10(2)12(16-11)13(14)15-3/h9,11-12H,4-8H2,1-3H3
InChIKeyHQTQXAWBHXQPBF-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds6

About methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate

methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate (PubChem CID 134993209) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate
PubChem CID134993209
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate
SMILESCCCCCCC1C=C(C)C(C(=O)OC)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-7-8-11-9-10(2)12(16-11)13(14)15-3/h9,11-12H,4-8H2,1-3H3
InChIKeyHQTQXAWBHXQPBF-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate?
The IUPAC name of methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate (CID 134993209) is methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate.
What is the SMILES notation for methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate?
The canonical SMILES for methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate is CCCCCCC1C=C(C)C(C(=O)OC)O1.
What is the InChIKey of methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate?
The InChIKey is HQTQXAWBHXQPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-7-8-11-9-10(2)12(16-11)13(14)15-3/h9,11-12H,4-8H2,1-3H3.
What are the key properties of methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate?
methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate is sourced from PubChem (CID 134993209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).