ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate

C26H39NO5 — CID 170609109

IUPACethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OC(=O)NCC(=O)OCC)c1
InChIInChI=1S/C26H39NO5/c1-6-8-9-13-21-16-23(28)22(15-14-20(5)12-10-11-19(3)4)24(17-21)32-26(30)27-18-25(29)31-7-2/h11,14,16-17,28H,6-10,12-13,15,18H2,1-5H3,(H,27,30)/b20-14+
InChIKeyCMABKQKGIJZASZ-XSFVSMFZSA-N
MW445.60 g/mol
LogP6.01
Rot. Bonds13

About ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate

ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate (PubChem CID 170609109) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate
PubChem CID170609109
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Nameethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OC(=O)NCC(=O)OCC)c1
InChIInChI=1S/C26H39NO5/c1-6-8-9-13-21-16-23(28)22(15-14-20(5)12-10-11-19(3)4)24(17-21)32-26(30)27-18-25(29)31-7-2/h11,14,16-17,28H,6-10,12-13,15,18H2,1-5H3,(H,27,30)/b20-14+
InChIKeyCMABKQKGIJZASZ-XSFVSMFZSA-N
XLogP6.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate with MolForge

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Related Compounds

[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
CID 156751543
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol
CID 167459407
methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 156751514
[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 59444407
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate
CID 175791997
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline
CID 146436192
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate
CID 172870074
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
CID 158229951
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol
CID 172870007
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate (CID 170609109) is ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate is CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OC(=O)NCC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate?
The InChIKey is CMABKQKGIJZASZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H39NO5/c1-6-8-9-13-21-16-23(28)22(15-14-20(5)12-10-11-19(3)4)24(17-21)32-26(30)27-18-25(29)31-7-2/h11,14,16-17,28H,6-10,12-13,15,18H2,1-5H3,(H,27,30)/b20-14+.
What are the key properties of ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate?
ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate has a molecular weight of 445.60 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate is sourced from PubChem (CID 170609109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).