ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate

C15H28O6 — CID 150203387

IUPACethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate
SMILESCCOC(=O)CC1(C)OOCC(C)(C)CCC(C)(C)OO1
InChIInChI=1S/C15H28O6/c1-7-17-12(16)10-15(6)20-18-11-13(2,3)8-9-14(4,5)19-21-15/h7-11H2,1-6H3
InChIKeyFPYQSLRIAPKYEM-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.15
Rot. Bonds3

About ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate

ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate (PubChem CID 150203387) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate
PubChem CID150203387
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Nameethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate
SMILESCCOC(=O)CC1(C)OOCC(C)(C)CCC(C)(C)OO1
InChIInChI=1S/C15H28O6/c1-7-17-12(16)10-15(6)20-18-11-13(2,3)8-9-14(4,5)19-21-15/h7-11H2,1-6H3
InChIKeyFPYQSLRIAPKYEM-UHFFFAOYSA-N
XLogP3.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate
CID 793360
ethyl 2-(4-aminooxan-4-yl)acetate
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ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate
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ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 65421003
ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate
CID 21321166
ethyl 2-(2,2,4-trimethyl-1,3-dioxan-4-yl)acetate
CID 141390205
ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate
CID 81315503
ethyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)acetate
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CID 118977664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate?
The IUPAC name of ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate (CID 150203387) is ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate?
The canonical SMILES for ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate is CCOC(=O)CC1(C)OOCC(C)(C)CCC(C)(C)OO1.
What is the InChIKey of ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate?
The InChIKey is FPYQSLRIAPKYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-7-17-12(16)10-15(6)20-18-11-13(2,3)8-9-14(4,5)19-21-15/h7-11H2,1-6H3.
What are the key properties of ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate?
ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate has a molecular weight of 304.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxecan-3-yl)acetate is sourced from PubChem (CID 150203387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).