1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

C16H32O3 — CID 123702828

IUPAC1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)OC(C)OC(=O)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C16H32O3/c1-11(2)16(9,10-15(6,7)8)14(17)19-13(5)18-12(3)4/h11-13H,10H2,1-9H3
InChIKeyQRMYHVJBIPXEIX-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.40
Rot. Bonds6

About 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123702828) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123702828
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)OC(C)OC(=O)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C16H32O3/c1-11(2)16(9,10-15(6,7)8)14(17)19-13(5)18-12(3)4/h11-13H,10H2,1-9H3
InChIKeyQRMYHVJBIPXEIX-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123862348
2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 89217627
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 139315383
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963
6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid
CID 130177749
[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 146882115
1-methoxyethyl 2-hydroxy-2-methylpropanoate
CID 175601186
(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123688905
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123702828) is 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)OC(C)OC(=O)C(C)(CC(C)(C)C)C(C)C.
What is the InChIKey of 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is QRMYHVJBIPXEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-11(2)16(9,10-15(6,7)8)14(17)19-13(5)18-12(3)4/h11-13H,10H2,1-9H3.
What are the key properties of 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 272.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123702828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).