ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate

C10H16O4 — CID 118208123

IUPACethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(C=O)CC1
InChIInChI=1S/C10H16O4/c1-2-14-9(12)8-3-5-10(13,7-11)6-4-8/h7-8,13H,2-6H2,1H3
InChIKeyHNJQNAHMDIULTI-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.67
Rot. Bonds3

About ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate

ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate (PubChem CID 118208123) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
PubChem CID118208123
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(C=O)CC1
InChIInChI=1S/C10H16O4/c1-2-14-9(12)8-3-5-10(13,7-11)6-4-8/h7-8,13H,2-6H2,1H3
InChIKeyHNJQNAHMDIULTI-UHFFFAOYSA-N
XLogP0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106498924
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-hydroxy-4-[(3-methylbut-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106190532
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 1-formyloxypiperidine-4-carboxylate
CID 175375218

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate (CID 118208123) is ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(C=O)CC1.
What is the InChIKey of ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is HNJQNAHMDIULTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-14-9(12)8-3-5-10(13,7-11)6-4-8/h7-8,13H,2-6H2,1H3.
What are the key properties of ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 118208123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).