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

C45H85NO7 — CID 170917354

IUPAC[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)CCCCCN1CC(O)C1)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C45H85NO7/c1-5-9-13-17-19-24-30-40(28-22-15-11-7-3)44(49)52-37-39(36-51-43(48)32-26-21-27-33-46-34-42(47)35-46)38-53-45(50)41(29-23-16-12-8-4)31-25-20-18-14-10-6-2/h39-42,47H,5-38H2,1-4H3
InChIKeyQTQYFRGPOGZVCP-UHFFFAOYSA-N
MW752.17 g/mol
LogP11.14
Rot. Bonds38

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

[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate (PubChem CID 170917354) has the molecular formula C45H85NO7 and a molecular weight of 752.17 g/mol. Its IUPAC name is [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
PubChem CID170917354
Molecular FormulaC45H85NO7
Molecular Weight752.17 g/mol
Exact Mass751.63
IUPAC Name[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)CCCCCN1CC(O)C1)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C45H85NO7/c1-5-9-13-17-19-24-30-40(28-22-15-11-7-3)44(49)52-37-39(36-51-43(48)32-26-21-27-33-46-34-42(47)35-46)38-53-45(50)41(29-23-16-12-8-4)31-25-20-18-14-10-6-2/h39-42,47H,5-38H2,1-4H3
InChIKeyQTQYFRGPOGZVCP-UHFFFAOYSA-N
XLogP11.14
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.17
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
CID 176968824
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
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
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-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate?
The IUPAC name of [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate (CID 170917354) is [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate.
What is the SMILES notation for [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate?
The canonical SMILES for [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)CCCCCN1CC(O)C1)COC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate?
The InChIKey is QTQYFRGPOGZVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85NO7/c1-5-9-13-17-19-24-30-40(28-22-15-11-7-3)44(49)52-37-39(36-51-43(48)32-26-21-27-33-46-34-42(47)35-46)38-53-45(50)41(29-23-16-12-8-4)31-25-20-18-14-10-6-2/h39-42,47H,5-38H2,1-4H3.
What are the key properties of [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate?
[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate has a molecular weight of 752.17 g/mol, XLogP of 11.14, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate is sourced from PubChem (CID 170917354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).