1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate

C62H121ClO6 — CID 174798937

IUPAC1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCl
InChIInChI=1S/C57H110O6.C5H11Cl/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2-3-4-5-6/h54H,4-53H2,1-3H3;2-5H2,1H3
InChIKeyRQIFSQBTHVJYRJ-UHFFFAOYSA-N
MW998.10 g/mol
LogP21.18
Rot. Bonds56

About 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate

1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate (PubChem CID 174798937) has the molecular formula C62H121ClO6 and a molecular weight of 998.10 g/mol. Its IUPAC name is 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate.

Molecular Properties

Compound Name1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate
PubChem CID174798937
Molecular FormulaC62H121ClO6
Molecular Weight998.10 g/mol
Exact Mass996.89
IUPAC Name1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCl
InChIInChI=1S/C57H110O6.C5H11Cl/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2-3-4-5-6/h54H,4-53H2,1-3H3;2-5H2,1H3
InChIKeyRQIFSQBTHVJYRJ-UHFFFAOYSA-N
XLogP21.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.10
LogP ≤ 521.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate?
The IUPAC name of 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate (CID 174798937) is 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate.
What is the SMILES notation for 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate?
The canonical SMILES for 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCl.
What is the InChIKey of 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate?
The InChIKey is RQIFSQBTHVJYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O6.C5H11Cl/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2-3-4-5-6/h54H,4-53H2,1-3H3;2-5H2,1H3.
What are the key properties of 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate?
1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate has a molecular weight of 998.10 g/mol, XLogP of 21.18, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate is sourced from PubChem (CID 174798937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).