[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate

C46H87NO6 — CID 176968824

IUPAC[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)CCCCCN1CC(C)C1)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C46H87NO6/c1-6-10-14-18-20-25-31-42(29-23-16-12-8-3)45(49)52-38-41(37-51-44(48)33-27-22-28-34-47-35-40(5)36-47)39-53-46(50)43(30-24-17-13-9-4)32-26-21-19-15-11-7-2/h40-43H,6-39H2,1-5H3
InChIKeyLKFVTPMWYYAAAY-UHFFFAOYSA-N
MW750.20 g/mol
LogP12.42
Rot. Bonds38

About [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate

[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate (PubChem CID 176968824) has the molecular formula C46H87NO6 and a molecular weight of 750.20 g/mol. Its IUPAC name is [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
PubChem CID176968824
Molecular FormulaC46H87NO6
Molecular Weight750.20 g/mol
Exact Mass749.65
IUPAC Name[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)CCCCCN1CC(C)C1)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C46H87NO6/c1-6-10-14-18-20-25-31-42(29-23-16-12-8-3)45(49)52-38-41(37-51-44(48)33-27-22-28-34-47-35-40(5)36-47)39-53-46(50)43(30-24-17-13-9-4)32-26-21-19-15-11-7-2/h40-43H,6-39H2,1-5H3
InChIKeyLKFVTPMWYYAAAY-UHFFFAOYSA-N
XLogP12.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.20
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
CID 170917354
6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate
CID 170918076
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170917121
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate
CID 169317529
2-ethylhexadecyl octadecanoate
CID 23363420

Frequently Asked Questions

What is the IUPAC name of [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate?
The IUPAC name of [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate (CID 176968824) is [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate.
What is the SMILES notation for [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate?
The canonical SMILES for [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)CCCCCN1CC(C)C1)COC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate?
The InChIKey is LKFVTPMWYYAAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87NO6/c1-6-10-14-18-20-25-31-42(29-23-16-12-8-3)45(49)52-38-41(37-51-44(48)33-27-22-28-34-47-35-40(5)36-47)39-53-46(50)43(30-24-17-13-9-4)32-26-21-19-15-11-7-2/h40-43H,6-39H2,1-5H3.
What are the key properties of [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate?
[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate has a molecular weight of 750.20 g/mol, XLogP of 12.42, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate is sourced from PubChem (CID 176968824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).