[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate

C24H32O5 — CID 67474163

IUPAC[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(CC)cc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C24H32O5/c1-4-15-11-20(13-21(12-15)28-22(25)5-2)27-14-23(26)29-24(3)18-7-16-6-17(9-18)10-19(24)8-16/h11-13,16-19H,4-10,14H2,1-3H3
InChIKeySYNLSXZGRRNRHI-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.70
Rot. Bonds7

About [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate

[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate (PubChem CID 67474163) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate.

Molecular Properties

Compound Name[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate
PubChem CID67474163
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(CC)cc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C24H32O5/c1-4-15-11-20(13-21(12-15)28-22(25)5-2)27-14-23(26)29-24(3)18-7-16-6-17(9-18)10-19(24)8-16/h11-13,16-19H,4-10,14H2,1-3H3
InChIKeySYNLSXZGRRNRHI-UHFFFAOYSA-N
XLogP4.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate?
The IUPAC name of [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate (CID 67474163) is [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate.
What is the SMILES notation for [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate?
The canonical SMILES for [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate is CCC(=O)Oc1cc(CC)cc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate?
The InChIKey is SYNLSXZGRRNRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-4-15-11-20(13-21(12-15)28-22(25)5-2)27-14-23(26)29-24(3)18-7-16-6-17(9-18)10-19(24)8-16/h11-13,16-19H,4-10,14H2,1-3H3.
What are the key properties of [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate?
[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate has a molecular weight of 400.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate is sourced from PubChem (CID 67474163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).