4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

C12H20O4 — CID 66896428

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeySVTFYLMWINQYFM-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.22
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 66896428) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID66896428
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeySVTFYLMWINQYFM-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (CID 66896428) is 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is SVTFYLMWINQYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66896428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).