undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate

C40H81NO4 — CID 177101335

IUPACundecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(C)CCCCCCCC(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C40H81NO4/c1-5-8-11-14-15-16-17-23-29-36-43-39(42)32-25-24-28-35-41(4)34-27-20-18-19-26-33-40(44-37-30-21-12-9-6-2)45-38-31-22-13-10-7-3/h40H,5-38H2,1-4H3
InChIKeyFSLRFQDUAXJMIX-UHFFFAOYSA-N
MW640.09 g/mol
LogP12.19
Rot. Bonds38

About undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate

undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate (PubChem CID 177101335) has the molecular formula C40H81NO4 and a molecular weight of 640.09 g/mol. Its IUPAC name is undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate.

Molecular Properties

Compound Nameundecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
PubChem CID177101335
Molecular FormulaC40H81NO4
Molecular Weight640.09 g/mol
Exact Mass639.62
IUPAC Nameundecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(C)CCCCCCCC(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C40H81NO4/c1-5-8-11-14-15-16-17-23-29-36-43-39(42)32-25-24-28-35-41(4)34-27-20-18-19-26-33-40(44-37-30-21-12-9-6-2)45-38-31-22-13-10-7-3/h40H,5-38H2,1-4H3
InChIKeyFSLRFQDUAXJMIX-UHFFFAOYSA-N
XLogP12.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.09
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

octyl 6,6-dioctoxyhexanoate
CID 118168748
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
butyl 7,7-dibutoxyheptanoate
CID 545414
nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 146464257
nonyl 8-[2-acetyloxyethyl(7,7-dioctoxyheptyl)amino]octanoate;nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 163941873
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate
CID 178021790
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
CID 141248438
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate?
The IUPAC name of undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate (CID 177101335) is undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate.
What is the SMILES notation for undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate?
The canonical SMILES for undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate is CCCCCCCCCCCOC(=O)CCCCCN(C)CCCCCCCC(OCCCCCCC)OCCCCCCC.
What is the InChIKey of undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate?
The InChIKey is FSLRFQDUAXJMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO4/c1-5-8-11-14-15-16-17-23-29-36-43-39(42)32-25-24-28-35-41(4)34-27-20-18-19-26-33-40(44-37-30-21-12-9-6-2)45-38-31-22-13-10-7-3/h40H,5-38H2,1-4H3.
What are the key properties of undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate?
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate has a molecular weight of 640.09 g/mol, XLogP of 12.19, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate is sourced from PubChem (CID 177101335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).