ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate

C18H28O3 — CID 17065223

IUPACethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H28O3/c1-7-20-16(19)12-21-15-10-8-14(9-11-15)18(5,6)13-17(2,3)4/h8-11H,7,12-13H2,1-6H3
InChIKeyRPKWVYLDSDGNPL-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.34
Rot. Bonds6

About ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate

ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate (PubChem CID 17065223) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
PubChem CID17065223
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H28O3/c1-7-20-16(19)12-21-15-10-8-14(9-11-15)18(5,6)13-17(2,3)4/h8-11H,7,12-13H2,1-6H3
InChIKeyRPKWVYLDSDGNPL-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
CID 25126559
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
ethyl 2-[4-[2-(benzenesulfonamido)propan-2-yl]phenoxy]acetate
CID 19851069
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
N-[2-(4-methylphenoxy)ethyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174747
ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate
CID 142632161
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
CID 46739273
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate (CID 17065223) is ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate is CCOC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
The InChIKey is RPKWVYLDSDGNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-7-20-16(19)12-21-15-10-8-14(9-11-15)18(5,6)13-17(2,3)4/h8-11H,7,12-13H2,1-6H3.
What are the key properties of ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate has a molecular weight of 292.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate is sourced from PubChem (CID 17065223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).