ethyl 11-(4-phenylmethoxyphenoxy)undecanoate

C26H36O4 — CID 21259961

IUPACethyl 11-(4-phenylmethoxyphenoxy)undecanoate
SMILESCCOC(=O)CCCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H36O4/c1-2-28-26(27)16-12-7-5-3-4-6-8-13-21-29-24-17-19-25(20-18-24)30-22-23-14-10-9-11-15-23/h9-11,14-15,17-20H,2-8,12-13,16,21-22H2,1H3
InChIKeyABZVDBKXGMBGGA-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.72
Rot. Bonds16

About ethyl 11-(4-phenylmethoxyphenoxy)undecanoate

ethyl 11-(4-phenylmethoxyphenoxy)undecanoate (PubChem CID 21259961) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is ethyl 11-(4-phenylmethoxyphenoxy)undecanoate.

Molecular Properties

Compound Nameethyl 11-(4-phenylmethoxyphenoxy)undecanoate
PubChem CID21259961
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Nameethyl 11-(4-phenylmethoxyphenoxy)undecanoate
SMILESCCOC(=O)CCCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H36O4/c1-2-28-26(27)16-12-7-5-3-4-6-8-13-21-29-24-17-19-25(20-18-24)30-22-23-14-10-9-11-15-23/h9-11,14-15,17-20H,2-8,12-13,16,21-22H2,1H3
InChIKeyABZVDBKXGMBGGA-UHFFFAOYSA-N
XLogP6.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(4-phenylmethoxyphenoxy)undecanoate?
The IUPAC name of ethyl 11-(4-phenylmethoxyphenoxy)undecanoate (CID 21259961) is ethyl 11-(4-phenylmethoxyphenoxy)undecanoate.
What is the SMILES notation for ethyl 11-(4-phenylmethoxyphenoxy)undecanoate?
The canonical SMILES for ethyl 11-(4-phenylmethoxyphenoxy)undecanoate is CCOC(=O)CCCCCCCCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 11-(4-phenylmethoxyphenoxy)undecanoate?
The InChIKey is ABZVDBKXGMBGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-2-28-26(27)16-12-7-5-3-4-6-8-13-21-29-24-17-19-25(20-18-24)30-22-23-14-10-9-11-15-23/h9-11,14-15,17-20H,2-8,12-13,16,21-22H2,1H3.
What are the key properties of ethyl 11-(4-phenylmethoxyphenoxy)undecanoate?
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate has a molecular weight of 412.57 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(4-phenylmethoxyphenoxy)undecanoate is sourced from PubChem (CID 21259961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).