methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate

C21H40O3 — CID 162870264

IUPACmethyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate
SMILESCCCCCCCCCCCCC[C@@H]1CCC[C@H](CC(=O)OC)O1
InChIInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(24-19)18-21(22)23-2/h19-20H,3-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyKFHRRMKPUDPLGO-WOJBJXKFSA-N
MW340.55 g/mol
LogP6.19
Rot. Bonds14

About methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate

methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate (PubChem CID 162870264) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate
PubChem CID162870264
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Namemethyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate
SMILESCCCCCCCCCCCCC[C@@H]1CCC[C@H](CC(=O)OC)O1
InChIInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(24-19)18-21(22)23-2/h19-20H,3-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyKFHRRMKPUDPLGO-WOJBJXKFSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
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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Related Compounds

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delta-Dodecalactone
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Delta-Nonalactone
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CID 520296
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CID 110976
5-Tridecanolide
CID 110977
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CID 61022
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CID 8162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate (CID 162870264) is methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate is CCCCCCCCCCCCC[C@@H]1CCC[C@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate?
The InChIKey is KFHRRMKPUDPLGO-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(24-19)18-21(22)23-2/h19-20H,3-18H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate?
methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate has a molecular weight of 340.55 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,6R)-6-tridecyloxan-2-yl]acetate is sourced from PubChem (CID 162870264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).