[4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate

C49H93NO8 — CID 172587530

IUPAC[4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate
SMILESCCCCCCC(C)CC(COC(=O)C(C)CCCCCC)OC(=O)CCCN(C)CCCC(=O)OC(COC(=O)C(C)CCCCCC)CC(C)CCCCCC
InChIInChI=1S/C49H93NO8/c1-10-14-18-22-28-40(5)36-44(38-55-48(53)42(7)30-24-20-16-12-3)57-46(51)32-26-34-50(9)35-27-33-47(52)58-45(37-41(6)29-23-19-15-11-2)39-56-49(54)43(8)31-25-21-17-13-4/h40-45H,10-39H2,1-9H3
InChIKeyJWMKPVOSAHZMEQ-UHFFFAOYSA-N
MW824.28 g/mol
LogP12.59
Rot. Bonds40

About [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate

[4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate (PubChem CID 172587530) has the molecular formula C49H93NO8 and a molecular weight of 824.28 g/mol. Its IUPAC name is [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate.

Molecular Properties

Compound Name[4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate
PubChem CID172587530
Molecular FormulaC49H93NO8
Molecular Weight824.28 g/mol
Exact Mass823.69
IUPAC Name[4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate
SMILESCCCCCCC(C)CC(COC(=O)C(C)CCCCCC)OC(=O)CCCN(C)CCCC(=O)OC(COC(=O)C(C)CCCCCC)CC(C)CCCCCC
InChIInChI=1S/C49H93NO8/c1-10-14-18-22-28-40(5)36-44(38-55-48(53)42(7)30-24-20-16-12-3)57-46(51)32-26-34-50(9)35-27-33-47(52)58-45(37-41(6)29-23-19-15-11-2)39-56-49(54)43(8)31-25-21-17-13-4/h40-45H,10-39H2,1-9H3
InChIKeyJWMKPVOSAHZMEQ-UHFFFAOYSA-N
XLogP12.59
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.28
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate with MolForge

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Related Compounds

2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
[(2S)-1-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] pentadecanoate
CID 131803582
[(2R)-1-dodecanoyloxy-3-(14-methylhexadecanoyloxy)propan-2-yl] icosanoate
CID 131815147
[(2S)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] 22-methyltetracosanoate
CID 131803690
[(2S)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propyl] pentadecanoate
CID 131779325

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate?
The IUPAC name of [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate (CID 172587530) is [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate.
What is the SMILES notation for [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate?
The canonical SMILES for [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate is CCCCCCC(C)CC(COC(=O)C(C)CCCCCC)OC(=O)CCCN(C)CCCC(=O)OC(COC(=O)C(C)CCCCCC)CC(C)CCCCCC.
What is the InChIKey of [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate?
The InChIKey is JWMKPVOSAHZMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93NO8/c1-10-14-18-22-28-40(5)36-44(38-55-48(53)42(7)30-24-20-16-12-3)57-46(51)32-26-34-50(9)35-27-33-47(52)58-45(37-41(6)29-23-19-15-11-2)39-56-49(54)43(8)31-25-21-17-13-4/h40-45H,10-39H2,1-9H3.
What are the key properties of [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate?
[4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate has a molecular weight of 824.28 g/mol, XLogP of 12.59, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate is sourced from PubChem (CID 172587530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).