ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate

C16H28O4 — CID 175257362

IUPACditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
SMILESCCC1CCC1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-8-11-9-10-16(11,12(17)19-14(2,3)4)13(18)20-15(5,6)7/h11H,8-10H2,1-7H3
InChIKeyPXGTYCQBLFRPNZ-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds3

About ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate

ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate (PubChem CID 175257362) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
PubChem CID175257362
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
SMILESCCC1CCC1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-8-11-9-10-16(11,12(17)19-14(2,3)4)13(18)20-15(5,6)7/h11H,8-10H2,1-7H3
InChIKeyPXGTYCQBLFRPNZ-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
CID 125426213
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 54758925
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 97170784
2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 71432923
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 142653726
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065
tert-butyl 1-(oxan-2-yloxymethyl)cyclopropane-1-carboxylate
CID 143065428
tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate
CID 130272215
tert-butyl N-[(1R,2S)-1-acetyl-2-ethylcyclopropyl]carbamate
CID 59044921
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate?
The IUPAC name of ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate (CID 175257362) is ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate?
The canonical SMILES for ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate is CCC1CCC1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate?
The InChIKey is PXGTYCQBLFRPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-8-11-9-10-16(11,12(17)19-14(2,3)4)13(18)20-15(5,6)7/h11H,8-10H2,1-7H3.
What are the key properties of ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate?
ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 175257362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).