methyl 2-(5-tetradecyloxolan-2-yl)acetate

C21H40O3 — CID 5273617

IUPACmethyl 2-(5-tetradecyloxolan-2-yl)acetate
SMILESCCCCCCCCCCCCCCC1CCC(CC(=O)OC)O1
InChIInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20(24-19)18-21(22)23-2/h19-20H,3-18H2,1-2H3
InChIKeyYGQMDFMXPBTIRS-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.19
Rot. Bonds15

About methyl 2-(5-tetradecyloxolan-2-yl)acetate

methyl 2-(5-tetradecyloxolan-2-yl)acetate (PubChem CID 5273617) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is methyl 2-(5-tetradecyloxolan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-tetradecyloxolan-2-yl)acetate
PubChem CID5273617
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Namemethyl 2-(5-tetradecyloxolan-2-yl)acetate
SMILESCCCCCCCCCCCCCCC1CCC(CC(=O)OC)O1
InChIInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20(24-19)18-21(22)23-2/h19-20H,3-18H2,1-2H3
InChIKeyYGQMDFMXPBTIRS-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-tetradecyloxolan-2-yl)acetate?
The IUPAC name of methyl 2-(5-tetradecyloxolan-2-yl)acetate (CID 5273617) is methyl 2-(5-tetradecyloxolan-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-tetradecyloxolan-2-yl)acetate?
The canonical SMILES for methyl 2-(5-tetradecyloxolan-2-yl)acetate is CCCCCCCCCCCCCCC1CCC(CC(=O)OC)O1.
What is the InChIKey of methyl 2-(5-tetradecyloxolan-2-yl)acetate?
The InChIKey is YGQMDFMXPBTIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20(24-19)18-21(22)23-2/h19-20H,3-18H2,1-2H3.
What are the key properties of methyl 2-(5-tetradecyloxolan-2-yl)acetate?
methyl 2-(5-tetradecyloxolan-2-yl)acetate has a molecular weight of 340.55 g/mol, XLogP of 6.19, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-tetradecyloxolan-2-yl)acetate is sourced from PubChem (CID 5273617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).