butan-2-yloxycarbonyl cyclohexanecarboxylate

C12H20O4 — CID 23002569

IUPACbutan-2-yloxycarbonyl cyclohexanecarboxylate
SMILESCCC(C)OC(=O)OC(=O)C1CCCCC1
InChIInChI=1S/C12H20O4/c1-3-9(2)15-12(14)16-11(13)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyLKXYFXBTRORORM-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.05
Rot. Bonds3

About butan-2-yloxycarbonyl cyclohexanecarboxylate

butan-2-yloxycarbonyl cyclohexanecarboxylate (PubChem CID 23002569) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is butan-2-yloxycarbonyl cyclohexanecarboxylate.

Molecular Properties

Compound Namebutan-2-yloxycarbonyl cyclohexanecarboxylate
PubChem CID23002569
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namebutan-2-yloxycarbonyl cyclohexanecarboxylate
SMILESCCC(C)OC(=O)OC(=O)C1CCCCC1
InChIInChI=1S/C12H20O4/c1-3-9(2)15-12(14)16-11(13)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyLKXYFXBTRORORM-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxycarbonyl cyclohexanecarboxylate?
The IUPAC name of butan-2-yloxycarbonyl cyclohexanecarboxylate (CID 23002569) is butan-2-yloxycarbonyl cyclohexanecarboxylate.
What is the SMILES notation for butan-2-yloxycarbonyl cyclohexanecarboxylate?
The canonical SMILES for butan-2-yloxycarbonyl cyclohexanecarboxylate is CCC(C)OC(=O)OC(=O)C1CCCCC1.
What is the InChIKey of butan-2-yloxycarbonyl cyclohexanecarboxylate?
The InChIKey is LKXYFXBTRORORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-9(2)15-12(14)16-11(13)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of butan-2-yloxycarbonyl cyclohexanecarboxylate?
butan-2-yloxycarbonyl cyclohexanecarboxylate has a molecular weight of 228.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxycarbonyl cyclohexanecarboxylate is sourced from PubChem (CID 23002569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).