methyl 4-formylcyclohexane-1-carboxylate

C9H14O3 — CID 11252253

IUPACmethyl 4-formylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C=O)CC1
InChIInChI=1S/C9H14O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h6-8H,2-5H2,1H3
InChIKeyLARSGJZNVQJRMD-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds2

About methyl 4-formylcyclohexane-1-carboxylate

methyl 4-formylcyclohexane-1-carboxylate (PubChem CID 11252253) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 4-formylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-formylcyclohexane-1-carboxylate
PubChem CID11252253
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 4-formylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C=O)CC1
InChIInChI=1S/C9H14O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h6-8H,2-5H2,1H3
InChIKeyLARSGJZNVQJRMD-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-formylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-formylcyclohexane-1-carboxylate (CID 11252253) is methyl 4-formylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-formylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-formylcyclohexane-1-carboxylate is COC(=O)C1CCC(C=O)CC1.
What is the InChIKey of methyl 4-formylcyclohexane-1-carboxylate?
The InChIKey is LARSGJZNVQJRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h6-8H,2-5H2,1H3.
What are the key properties of methyl 4-formylcyclohexane-1-carboxylate?
methyl 4-formylcyclohexane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formylcyclohexane-1-carboxylate is sourced from PubChem (CID 11252253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).