tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate

C18H28O2 — CID 123261488

IUPACtert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
SMILESCCC(C)(C)C(C)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-8-18(6,7)13(2)14-10-9-11-15(12-14)16(19)20-17(3,4)5/h9-13H,8H2,1-7H3
InChIKeyMFKMWTXOAMKBNK-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate

tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate (PubChem CID 123261488) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
PubChem CID123261488
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nametert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
SMILESCCC(C)(C)C(C)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-8-18(6,7)13(2)14-10-9-11-15(12-14)16(19)20-17(3,4)5/h9-13H,8H2,1-7H3
InChIKeyMFKMWTXOAMKBNK-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[(1R)-1-aminopropyl]benzoate
CID 66935281
tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879
tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 67395736
tert-butyl 3-ethyl-5-propan-2-ylbenzoate
CID 166169428
tert-butyl 3-(ethylamino)benzoate
CID 18375541
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate
CID 146504797
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 3-iodobenzoate
CID 18386959
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate?
The IUPAC name of tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate (CID 123261488) is tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate.
What is the SMILES notation for tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate?
The canonical SMILES for tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate is CCC(C)(C)C(C)c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate?
The InChIKey is MFKMWTXOAMKBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-8-18(6,7)13(2)14-10-9-11-15(12-14)16(19)20-17(3,4)5/h9-13H,8H2,1-7H3.
What are the key properties of tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate?
tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate has a molecular weight of 276.42 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate is sourced from PubChem (CID 123261488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).