methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate

C16H22O4 — CID 114450819

IUPACmethyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCC(O)c2ccccc2)CC1
InChIInChI=1S/C16H22O4/c1-19-16(18)13-7-9-14(10-8-13)20-11-15(17)12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3
InChIKeyPDQGQBAPQCFGND-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.47
Rot. Bonds5

About methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate

methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate (PubChem CID 114450819) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate
PubChem CID114450819
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCC(O)c2ccccc2)CC1
InChIInChI=1S/C16H22O4/c1-19-16(18)13-7-9-14(10-8-13)20-11-15(17)12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3
InChIKeyPDQGQBAPQCFGND-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-hydroxy-2-phenylethyl)piperidine-4-carboxylate
CID 60632376
methyl 4-(3-hydroxy-2-methylpropoxy)cyclohexane-1-carboxylate
CID 114450695
methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate
CID 114450817
methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate
CID 104917471
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
methyl 4-[(2,3-dichlorophenyl)methoxy]cyclohexane-1-carboxylate
CID 107305584
benzene;2-methoxy-1-phenylethanol
CID 174622919
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
methyl (1S)-3-(benzylamino)cyclopentane-1-carboxylate
CID 54515313
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
methyl 4-(2-aminoethoxy)cyclohexane-1-carboxylate
CID 114450564
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate (CID 114450819) is methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate is COC(=O)C1CCC(OCC(O)c2ccccc2)CC1.
What is the InChIKey of methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate?
The InChIKey is PDQGQBAPQCFGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-19-16(18)13-7-9-14(10-8-13)20-11-15(17)12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3.
What are the key properties of methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate?
methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 114450819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).