ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate

C16H30O5 — CID 106497816

IUPACethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(COCCOC(C)(C)C)CC1
InChIInChI=1S/C16H30O5/c1-5-20-14(17)13-6-8-16(18,9-7-13)12-19-10-11-21-15(2,3)4/h13,18H,5-12H2,1-4H3
InChIKeyABDLFURCLHOERE-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.30
Rot. Bonds7

About ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate (PubChem CID 106497816) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate
PubChem CID106497816
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Nameethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(COCCOC(C)(C)C)CC1
InChIInChI=1S/C16H30O5/c1-5-20-14(17)13-6-8-16(18,9-7-13)12-19-10-11-21-15(2,3)4/h13,18H,5-12H2,1-4H3
InChIKeyABDLFURCLHOERE-UHFFFAOYSA-N
XLogP2.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499888
ethyl 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498734
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
CID 106498365
ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498461
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
CID 106499144
ethyl 4-hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498759

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate (CID 106497816) is ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(COCCOC(C)(C)C)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate?
The InChIKey is ABDLFURCLHOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-5-20-14(17)13-6-8-16(18,9-7-13)12-19-10-11-21-15(2,3)4/h13,18H,5-12H2,1-4H3.
What are the key properties of ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106497816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).