10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate

C43H87NO5 — CID 146464156

IUPAC10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
SMILESCCCCCCCCOC(CCCCCCCN(CCO)CCCCCCCCCCOC(=O)CCCCCC)OCCCCCCCC
InChIInChI=1S/C43H87NO5/c1-4-7-10-13-23-31-40-48-43(49-41-32-24-14-11-8-5-2)34-27-20-19-22-29-36-44(37-38-45)35-28-21-17-15-16-18-25-30-39-47-42(46)33-26-12-9-6-3/h43,45H,4-41H2,1-3H3
InChIKeyMDYWNOVIBVLPPG-UHFFFAOYSA-N
MW698.17 g/mol
LogP12.34
Rot. Bonds42

About 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate

10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate (PubChem CID 146464156) has the molecular formula C43H87NO5 and a molecular weight of 698.17 g/mol. Its IUPAC name is 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate.

Molecular Properties

Compound Name10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
PubChem CID146464156
Molecular FormulaC43H87NO5
Molecular Weight698.17 g/mol
Exact Mass697.66
IUPAC Name10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
SMILESCCCCCCCCOC(CCCCCCCN(CCO)CCCCCCCCCCOC(=O)CCCCCC)OCCCCCCCC
InChIInChI=1S/C43H87NO5/c1-4-7-10-13-23-31-40-48-43(49-41-32-24-14-11-8-5-2)34-27-20-19-22-29-36-44(37-38-45)35-28-21-17-15-16-18-25-30-39-47-42(46)33-26-12-9-6-3/h43,45H,4-41H2,1-3H3
InChIKeyMDYWNOVIBVLPPG-UHFFFAOYSA-N
XLogP12.34
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.17
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 146464257
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
nonyl 8-[2-acetyloxyethyl(7,7-dioctoxyheptyl)amino]octanoate;nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 163941873
octyl 6,6-dioctoxyhexanoate
CID 118168748
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate
CID 146464163

Frequently Asked Questions

What is the IUPAC name of 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate?
The IUPAC name of 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate (CID 146464156) is 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate.
What is the SMILES notation for 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate?
The canonical SMILES for 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate is CCCCCCCCOC(CCCCCCCN(CCO)CCCCCCCCCCOC(=O)CCCCCC)OCCCCCCCC.
What is the InChIKey of 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate?
The InChIKey is MDYWNOVIBVLPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87NO5/c1-4-7-10-13-23-31-40-48-43(49-41-32-24-14-11-8-5-2)34-27-20-19-22-29-36-44(37-38-45)35-28-21-17-15-16-18-25-30-39-47-42(46)33-26-12-9-6-3/h43,45H,4-41H2,1-3H3.
What are the key properties of 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate?
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate has a molecular weight of 698.17 g/mol, XLogP of 12.34, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate is sourced from PubChem (CID 146464156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).