[7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate

C54H107NO5 — CID 170161963

IUPAC[7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCCCC)CCCCCCC)CCCCN(C(C)C)C(C)C
InChIInChI=1S/C54H107NO5/c1-9-13-17-21-23-31-41-51(39-29-20-16-12-4)53(57)60-47-37-27-25-33-43-54(58,44-34-35-45-55(48(5)6)49(7)8)42-32-24-26-36-46-59-52(56)50(38-28-19-15-11-3)40-30-22-18-14-10-2/h48-51,58H,9-47H2,1-8H3
InChIKeyXTQPVCAVAPBUHZ-UHFFFAOYSA-N
MW850.45 g/mol
LogP16.28
Rot. Bonds46

About [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate

[7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate (PubChem CID 170161963) has the molecular formula C54H107NO5 and a molecular weight of 850.45 g/mol. Its IUPAC name is [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate
PubChem CID170161963
Molecular FormulaC54H107NO5
Molecular Weight850.45 g/mol
Exact Mass849.81
IUPAC Name[7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCCCC)CCCCCCC)CCCCN(C(C)C)C(C)C
InChIInChI=1S/C54H107NO5/c1-9-13-17-21-23-31-41-51(39-29-20-16-12-4)53(57)60-47-37-27-25-33-43-54(58,44-34-35-45-55(48(5)6)49(7)8)42-32-24-26-36-46-59-52(56)50(38-28-19-15-11-3)40-30-22-18-14-10-2/h48-51,58H,9-47H2,1-8H3
InChIKeyXTQPVCAVAPBUHZ-UHFFFAOYSA-N
XLogP16.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.45
LogP ≤ 516.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
CID 170679983
[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
CID 170679967
[13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate
CID 170679957
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
octyl 2-butyldocosanoate
CID 174740469
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761

Frequently Asked Questions

What is the IUPAC name of [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate?
The IUPAC name of [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate (CID 170161963) is [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate.
What is the SMILES notation for [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate?
The canonical SMILES for [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCCCC)CCCCCCC)CCCCN(C(C)C)C(C)C.
What is the InChIKey of [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate?
The InChIKey is XTQPVCAVAPBUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107NO5/c1-9-13-17-21-23-31-41-51(39-29-20-16-12-4)53(57)60-47-37-27-25-33-43-54(58,44-34-35-45-55(48(5)6)49(7)8)42-32-24-26-36-46-59-52(56)50(38-28-19-15-11-3)40-30-22-18-14-10-2/h48-51,58H,9-47H2,1-8H3.
What are the key properties of [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate?
[7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate has a molecular weight of 850.45 g/mol, XLogP of 16.28, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate is sourced from PubChem (CID 170161963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).