butyl 1-formyloxycyclohexane-1-carboxylate

C12H20O4 — CID 89482308

IUPACbutyl 1-formyloxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1(OC=O)CCCCC1
InChIInChI=1S/C12H20O4/c1-2-3-9-15-11(14)12(16-10-13)7-5-4-6-8-12/h10H,2-9H2,1H3
InChIKeyGFKVMFVJORBGES-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.21
Rot. Bonds6

About butyl 1-formyloxycyclohexane-1-carboxylate

butyl 1-formyloxycyclohexane-1-carboxylate (PubChem CID 89482308) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is butyl 1-formyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-formyloxycyclohexane-1-carboxylate
PubChem CID89482308
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namebutyl 1-formyloxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1(OC=O)CCCCC1
InChIInChI=1S/C12H20O4/c1-2-3-9-15-11(14)12(16-10-13)7-5-4-6-8-12/h10H,2-9H2,1H3
InChIKeyGFKVMFVJORBGES-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 1-formyloxycyclohexane-1-carboxylate?
The IUPAC name of butyl 1-formyloxycyclohexane-1-carboxylate (CID 89482308) is butyl 1-formyloxycyclohexane-1-carboxylate.
What is the SMILES notation for butyl 1-formyloxycyclohexane-1-carboxylate?
The canonical SMILES for butyl 1-formyloxycyclohexane-1-carboxylate is CCCCOC(=O)C1(OC=O)CCCCC1.
What is the InChIKey of butyl 1-formyloxycyclohexane-1-carboxylate?
The InChIKey is GFKVMFVJORBGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-9-15-11(14)12(16-10-13)7-5-4-6-8-12/h10H,2-9H2,1H3.
What are the key properties of butyl 1-formyloxycyclohexane-1-carboxylate?
butyl 1-formyloxycyclohexane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-formyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 89482308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).