dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate

C47H93NO5 — CID 167389142

IUPACdodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
SMILESCCCCCCCCC(CCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)C(C)CO
InChIInChI=1S/C47H93NO5/c1-6-10-13-16-21-28-35-44(34-9-4)52-46(50)38-30-23-18-25-32-40-48(43(5)42-49)41-33-26-19-24-31-39-47(51)53-45(36-27-20-15-12-8-3)37-29-22-17-14-11-7-2/h43-45,49H,6-42H2,1-5H3
InChIKeyKFPFLJDBMFQUGA-UHFFFAOYSA-N
MW752.26 g/mol
LogP13.84
Rot. Bonds42

About dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate

dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate (PubChem CID 167389142) has the molecular formula C47H93NO5 and a molecular weight of 752.26 g/mol. Its IUPAC name is dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate.

Molecular Properties

Compound Namedodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
PubChem CID167389142
Molecular FormulaC47H93NO5
Molecular Weight752.26 g/mol
Exact Mass751.71
IUPAC Namedodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
SMILESCCCCCCCCC(CCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)C(C)CO
InChIInChI=1S/C47H93NO5/c1-6-10-13-16-21-28-35-44(34-9-4)52-46(50)38-30-23-18-25-32-40-48(43(5)42-49)41-33-26-19-24-31-39-47(51)53-45(36-27-20-15-12-8-3)37-29-22-17-14-11-7-2/h43-45,49H,6-42H2,1-5H3
InChIKeyKFPFLJDBMFQUGA-UHFFFAOYSA-N
XLogP13.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.26
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 155278430
4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 168892113
1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate
CID 155720071
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
octan-4-yl octadecanoate
CID 57168711
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
The IUPAC name of dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate (CID 167389142) is dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate.
What is the SMILES notation for dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
The canonical SMILES for dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate is CCCCCCCCC(CCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)C(C)CO.
What is the InChIKey of dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
The InChIKey is KFPFLJDBMFQUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO5/c1-6-10-13-16-21-28-35-44(34-9-4)52-46(50)38-30-23-18-25-32-40-48(43(5)42-49)41-33-26-19-24-31-39-47(51)53-45(36-27-20-15-12-8-3)37-29-22-17-14-11-7-2/h43-45,49H,6-42H2,1-5H3.
What are the key properties of dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate has a molecular weight of 752.26 g/mol, XLogP of 13.84, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate is sourced from PubChem (CID 167389142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).