6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate

C42H77NO9 — CID 170918076

IUPAC6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCN1CC(CO)C1)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C42H77NO9/c1-4-7-10-13-15-17-22-29-49-39(45)25-20-21-26-40(46)50-33-37(34-51-41(47)27-28-43-30-36(31-43)32-44)35-52-42(48)38(23-18-12-9-6-3)24-19-16-14-11-8-5-2/h36-38,44H,4-35H2,1-3H3
InChIKeyLJAZNRNLENBDSU-UHFFFAOYSA-N
MW740.08 g/mol
LogP8.74
Rot. Bonds36

About 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate

6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate (PubChem CID 170918076) has the molecular formula C42H77NO9 and a molecular weight of 740.08 g/mol. Its IUPAC name is 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate.

Molecular Properties

Compound Name6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate
PubChem CID170918076
Molecular FormulaC42H77NO9
Molecular Weight740.08 g/mol
Exact Mass739.56
IUPAC Name6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCN1CC(CO)C1)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C42H77NO9/c1-4-7-10-13-15-17-22-29-49-39(45)25-20-21-26-40(46)50-33-37(34-51-41(47)27-28-43-30-36(31-43)32-44)35-52-42(48)38(23-18-12-9-6-3)24-19-16-14-11-8-5-2/h36-38,44H,4-35H2,1-3H3
InChIKeyLJAZNRNLENBDSU-UHFFFAOYSA-N
XLogP8.74
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.08
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-methylazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
CID 176968824
[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
CID 170917354
[2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170917121
dibutyl 2-octyldecanedioate
CID 126512555
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
dioctyl 2-ethylpentadecanedioate
CID 87116486
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate?
The IUPAC name of 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate (CID 170918076) is 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate.
What is the SMILES notation for 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate?
The canonical SMILES for 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate is CCCCCCCCCOC(=O)CCCCC(=O)OCC(COC(=O)CCN1CC(CO)C1)COC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate?
The InChIKey is LJAZNRNLENBDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77NO9/c1-4-7-10-13-15-17-22-29-49-39(45)25-20-21-26-40(46)50-33-37(34-51-41(47)27-28-43-30-36(31-43)32-44)35-52-42(48)38(23-18-12-9-6-3)24-19-16-14-11-8-5-2/h36-38,44H,4-35H2,1-3H3.
What are the key properties of 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate?
6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate has a molecular weight of 740.08 g/mol, XLogP of 8.74, 36 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-(2-hexyldecanoyloxymethyl)-3-[3-[3-(hydroxymethyl)azetidin-1-yl]propanoyloxy]propyl] 1-O-nonyl hexanedioate is sourced from PubChem (CID 170918076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).