ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate

C18H26O4 — CID 91408163

IUPACethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CC2CCCCC2CO)c1
InChIInChI=1S/C18H26O4/c1-2-21-18(20)13-22-17-9-5-6-14(11-17)10-15-7-3-4-8-16(15)12-19/h5-6,9,11,15-16,19H,2-4,7-8,10,12-13H2,1H3
InChIKeyUTTZQSZUSWUZKX-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.97
Rot. Bonds7

About ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate

ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate (PubChem CID 91408163) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate
PubChem CID91408163
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CC2CCCCC2CO)c1
InChIInChI=1S/C18H26O4/c1-2-21-18(20)13-22-17-9-5-6-14(11-17)10-15-7-3-4-8-16(15)12-19/h5-6,9,11,15-16,19H,2-4,7-8,10,12-13H2,1H3
InChIKeyUTTZQSZUSWUZKX-UHFFFAOYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222
ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate
CID 15550200
propyl 2-(3-ethylphenoxy)acetate
CID 71628037
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate
CID 3769829
2-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclohexan-1-amine
CID 82185957
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate
CID 169229765
2-[(3-phenylmethoxyphenyl)methyl]cyclohexan-1-amine
CID 82185961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate (CID 91408163) is ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(CC2CCCCC2CO)c1.
What is the InChIKey of ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate?
The InChIKey is UTTZQSZUSWUZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-21-18(20)13-22-17-9-5-6-14(11-17)10-15-7-3-4-8-16(15)12-19/h5-6,9,11,15-16,19H,2-4,7-8,10,12-13H2,1H3.
What are the key properties of ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate?
ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate has a molecular weight of 306.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate is sourced from PubChem (CID 91408163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).