methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate

C26H43NO5 — CID 58309812

IUPACmethyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate
SMILESCOC(=O)CCCCCCCNC(=O)OCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C26H43NO5/c1-25(2,3)20-26(4,5)21-13-15-22(16-14-21)31-18-19-32-24(29)27-17-11-9-7-8-10-12-23(28)30-6/h13-16H,7-12,17-20H2,1-6H3,(H,27,29)
InChIKeyZQZBVJHRELFICQ-UHFFFAOYSA-N
MW449.63 g/mol
LogP6.02
Rot. Bonds14

About methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate

methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate (PubChem CID 58309812) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate.

Molecular Properties

Compound Namemethyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate
PubChem CID58309812
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Namemethyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate
SMILESCOC(=O)CCCCCCCNC(=O)OCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C26H43NO5/c1-25(2,3)20-26(4,5)21-13-15-22(16-14-21)31-18-19-32-24(29)27-17-11-9-7-8-10-12-23(28)30-6/h13-16H,7-12,17-20H2,1-6H3,(H,27,29)
InChIKeyZQZBVJHRELFICQ-UHFFFAOYSA-N
XLogP6.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398979
N-[2-(4-methylphenoxy)ethyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174747
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate
CID 78773025
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate
CID 8860174
methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate
CID 43404589
butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716734
2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 101340597

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate?
The IUPAC name of methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate (CID 58309812) is methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate.
What is the SMILES notation for methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate?
The canonical SMILES for methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate is COC(=O)CCCCCCCNC(=O)OCCOc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate?
The InChIKey is ZQZBVJHRELFICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO5/c1-25(2,3)20-26(4,5)21-13-15-22(16-14-21)31-18-19-32-24(29)27-17-11-9-7-8-10-12-23(28)30-6/h13-16H,7-12,17-20H2,1-6H3,(H,27,29).
What are the key properties of methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate?
methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate has a molecular weight of 449.63 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate is sourced from PubChem (CID 58309812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).