ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate

C36H46O5 — CID 175361370

IUPACethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate
SMILESC=CC(=O)OC(C)(C)Cc1ccc(-c2ccc(OCCCCC(=O)OCC)cc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C36H46O5/c1-5-33(37)41-35(3,4)21-25-10-12-29(13-11-25)31-15-14-30(40-16-8-7-9-34(38)39-6-2)20-32(31)36-22-26-17-27(23-36)19-28(18-26)24-36/h5,10-15,20,26-28H,1,6-9,16-19,21-24H2,2-4H3
InChIKeyIGDHXDFWVBVSGD-UHFFFAOYSA-N
MW558.76 g/mol
LogP7.98
Rot. Bonds13

About ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate

ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate (PubChem CID 175361370) has the molecular formula C36H46O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate
PubChem CID175361370
Molecular FormulaC36H46O5
Molecular Weight558.76 g/mol
Exact Mass558.33
IUPAC Nameethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate
SMILESC=CC(=O)OC(C)(C)Cc1ccc(-c2ccc(OCCCCC(=O)OCC)cc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C36H46O5/c1-5-33(37)41-35(3,4)21-25-10-12-29(13-11-25)31-15-14-30(40-16-8-7-9-34(38)39-6-2)20-32(31)36-22-26-17-27(23-36)19-28(18-26)24-36/h5,10-15,20,26-28H,1,6-9,16-19,21-24H2,2-4H3
InChIKeyIGDHXDFWVBVSGD-UHFFFAOYSA-N
XLogP7.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid
CID 175361384
ethyl 5-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoate
CID 59492500
2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid
CID 67590611
[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate
CID 22376848
2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid
CID 175361389
ethyl 5-[[(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pentanoate
CID 54113482
ethyl 5-[(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]pentanoate
CID 14848615
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate?
The IUPAC name of ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate (CID 175361370) is ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate is C=CC(=O)OC(C)(C)Cc1ccc(-c2ccc(OCCCCC(=O)OCC)cc2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate?
The InChIKey is IGDHXDFWVBVSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O5/c1-5-33(37)41-35(3,4)21-25-10-12-29(13-11-25)31-15-14-30(40-16-8-7-9-34(38)39-6-2)20-32(31)36-22-26-17-27(23-36)19-28(18-26)24-36/h5,10-15,20,26-28H,1,6-9,16-19,21-24H2,2-4H3.
What are the key properties of ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate?
ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate has a molecular weight of 558.76 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate is sourced from PubChem (CID 175361370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).