tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate

C16H32O2 — CID 123297352

IUPACtert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCC(CC(C)(C)C)(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H32O2/c1-10-16(12(2)3,11-14(4,5)6)13(17)18-15(7,8)9/h12H,10-11H2,1-9H3
InChIKeyLIRCSSCBGSXPNC-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate

tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 123297352) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID123297352
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nametert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCC(CC(C)(C)C)(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H32O2/c1-10-16(12(2)3,11-14(4,5)6)13(17)18-15(7,8)9/h12H,10-11H2,1-9H3
InChIKeyLIRCSSCBGSXPNC-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-ethyl-2-(methoxymethyl)-3-methylbutanoate
CID 23297145
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963
tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate
CID 134589151
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
3-amino-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 151789983
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate
CID 134589080
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123862348
2-(hydroxymethyl)-N,4,4-trimethyl-2-propan-2-ylpentanamide
CID 154940442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate (CID 123297352) is tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate is CCC(CC(C)(C)C)(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is LIRCSSCBGSXPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-10-16(12(2)3,11-14(4,5)6)13(17)18-15(7,8)9/h12H,10-11H2,1-9H3.
What are the key properties of tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate?
tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 256.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123297352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).