8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate

C44H87NO4 — CID 168892165

IUPAC8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate
SMILESCCCCCC(CCCCC)CCC(=O)OCCCCCCCCNCCCCCCCCOC(=O)CCC(CCCCC)CCCCC
InChIInChI=1S/C44H87NO4/c1-5-9-21-29-41(30-22-10-6-2)33-35-43(46)48-39-27-19-15-13-17-25-37-45-38-26-18-14-16-20-28-40-49-44(47)36-34-42(31-23-11-7-3)32-24-12-8-4/h41-42,45H,5-40H2,1-4H3
InChIKeyXGZXJXHDYSSLJF-UHFFFAOYSA-N
MW694.18 g/mol
LogP13.46
Rot. Bonds40

About 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate

8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate (PubChem CID 168892165) has the molecular formula C44H87NO4 and a molecular weight of 694.18 g/mol. Its IUPAC name is 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate.

Molecular Properties

Compound Name8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate
PubChem CID168892165
Molecular FormulaC44H87NO4
Molecular Weight694.18 g/mol
Exact Mass693.66
IUPAC Name8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate
SMILESCCCCCC(CCCCC)CCC(=O)OCCCCCCCCNCCCCCCCCOC(=O)CCC(CCCCC)CCCCC
InChIInChI=1S/C44H87NO4/c1-5-9-21-29-41(30-22-10-6-2)33-35-43(46)48-39-27-19-15-13-17-25-37-45-38-26-18-14-16-20-28-40-49-44(47)36-34-42(31-23-11-7-3)32-24-12-8-4/h41-42,45H,5-40H2,1-4H3
InChIKeyXGZXJXHDYSSLJF-UHFFFAOYSA-N
XLogP13.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 513.46
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

nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate
CID 153367784
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
nonyl 4-(nonylamino)butanoate
CID 142432007
dioctyl 4-ethyloctadecanedioate
CID 87117289
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate
CID 91449159
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
heptyl 6-(2-hydroxyethylamino)hexanoate
CID 129286369
nonyl 10-(3-hydroxypropylamino)decanoate
CID 164552702
undecyl 6-(3-hydroxypropylamino)hexanoate
CID 164552790
pentyl 9-(3-hydroxypropylamino)nonanoate
CID 171836826
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960

Frequently Asked Questions

What is the IUPAC name of 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate?
The IUPAC name of 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate (CID 168892165) is 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate.
What is the SMILES notation for 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate?
The canonical SMILES for 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate is CCCCCC(CCCCC)CCC(=O)OCCCCCCCCNCCCCCCCCOC(=O)CCC(CCCCC)CCCCC.
What is the InChIKey of 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate?
The InChIKey is XGZXJXHDYSSLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO4/c1-5-9-21-29-41(30-22-10-6-2)33-35-43(46)48-39-27-19-15-13-17-25-37-45-38-26-18-14-16-20-28-40-49-44(47)36-34-42(31-23-11-7-3)32-24-12-8-4/h41-42,45H,5-40H2,1-4H3.
What are the key properties of 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate?
8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate has a molecular weight of 694.18 g/mol, XLogP of 13.46, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate is sourced from PubChem (CID 168892165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).