tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate

C12H20O4 — CID 102277330

IUPACtert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(CO)CCCCC1=O
InChIInChI=1S/C12H20O4/c1-11(2,3)16-10(15)12(8-13)7-5-4-6-9(12)14/h13H,4-8H2,1-3H3/t12-/m0/s1
InChIKeyNKZAIEQYGWYFEB-LBPRGKRZSA-N
MW228.29 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate

tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 102277330) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate
PubChem CID102277330
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(CO)CCCCC1=O
InChIInChI=1S/C12H20O4/c1-11(2,3)16-10(15)12(8-13)7-5-4-6-9(12)14/h13H,4-8H2,1-3H3/t12-/m0/s1
InChIKeyNKZAIEQYGWYFEB-LBPRGKRZSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate
CID 177482152
tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate
CID 153438182
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 5255758
methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate
CID 121003047
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 7100553
cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
CID 101472118
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate (CID 102277330) is tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@]1(CO)CCCCC1=O.
What is the InChIKey of tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is NKZAIEQYGWYFEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2,3)16-10(15)12(8-13)7-5-4-6-9(12)14/h13H,4-8H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate?
tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 102277330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).