ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate

C27H39NO5 — CID 14327286

IUPACethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate
SMILESCCOC(=O)C(C)(C)CCCCOc1ccc(OCCCCCOCc2ccccn2)cc1
InChIInChI=1S/C27H39NO5/c1-4-31-26(29)27(2,3)17-7-11-21-33-25-15-13-24(14-16-25)32-20-10-5-9-19-30-22-23-12-6-8-18-28-23/h6,8,12-16,18H,4-5,7,9-11,17,19-22H2,1-3H3
InChIKeyOQSBVKOYHUVZDS-UHFFFAOYSA-N
MW457.61 g/mol
LogP5.99
Rot. Bonds17

About ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate

ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate (PubChem CID 14327286) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate
PubChem CID14327286
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Nameethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate
SMILESCCOC(=O)C(C)(C)CCCCOc1ccc(OCCCCCOCc2ccccn2)cc1
InChIInChI=1S/C27H39NO5/c1-4-31-26(29)27(2,3)17-7-11-21-33-25-15-13-24(14-16-25)32-20-10-5-9-19-30-22-23-12-6-8-18-28-23/h6,8,12-16,18H,4-5,7,9-11,17,19-22H2,1-3H3
InChIKeyOQSBVKOYHUVZDS-UHFFFAOYSA-N
XLogP5.99
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate with MolForge

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Related Compounds

pyridin-2-ylmethyl 2,2-dimethylpentanoate
CID 3053080
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
5-(pyridin-2-ylmethoxy)pentanoic acid
CID 83213720
2-methyl-2-methylsulfanyl-4-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
CID 123858091
ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate
CID 121269614
diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate
CID 10545816
tert-butyl 3-(pyridin-2-ylmethoxy)propanoate
CID 14833129
ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 71052704
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate
CID 103973006
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 91416861
ethyl 12-pyridin-2-yldodecanoate
CID 3298183

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate?
The IUPAC name of ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate (CID 14327286) is ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate?
The canonical SMILES for ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate is CCOC(=O)C(C)(C)CCCCOc1ccc(OCCCCCOCc2ccccn2)cc1.
What is the InChIKey of ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate?
The InChIKey is OQSBVKOYHUVZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5/c1-4-31-26(29)27(2,3)17-7-11-21-33-25-15-13-24(14-16-25)32-20-10-5-9-19-30-22-23-12-6-8-18-28-23/h6,8,12-16,18H,4-5,7,9-11,17,19-22H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate?
ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate has a molecular weight of 457.61 g/mol, XLogP of 5.99, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-6-[4-[5-(pyridin-2-ylmethoxy)pentoxy]phenoxy]hexanoate is sourced from PubChem (CID 14327286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).