[2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate

C35H65ClO12 — CID 160889490

IUPAC[2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate
SMILESCC(=O)OCC(COCCCCCCCCCCO)OC(C)=O.CC(=O)OCC(COCCCCCCCCCCOCCl)OC(C)=O
InChIInChI=1S/C18H33ClO6.C17H32O6/c1-16(20)24-14-18(25-17(2)21)13-22-11-9-7-5-3-4-6-8-10-12-23-15-19;1-15(19)22-14-17(23-16(2)20)13-21-12-10-8-6-4-3-5-7-9-11-18/h18H,3-15H2,1-2H3;17-18H,3-14H2,1-2H3
InChIKeySOBQYIFDJVFDRK-UHFFFAOYSA-N
MW713.35 g/mol
LogP6.44
Rot. Bonds32

About [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate

[2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate (PubChem CID 160889490) has the molecular formula C35H65ClO12 and a molecular weight of 713.35 g/mol. Its IUPAC name is [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate
PubChem CID160889490
Molecular FormulaC35H65ClO12
Molecular Weight713.35 g/mol
Exact Mass712.42
IUPAC Name[2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate
SMILESCC(=O)OCC(COCCCCCCCCCCO)OC(C)=O.CC(=O)OCC(COCCCCCCCCCCOCCl)OC(C)=O
InChIInChI=1S/C18H33ClO6.C17H32O6/c1-16(20)24-14-18(25-17(2)21)13-22-11-9-7-5-3-4-6-8-10-12-23-15-19;1-15(19)22-14-17(23-16(2)20)13-21-12-10-8-6-4-3-5-7-9-11-18/h18H,3-15H2,1-2H3;17-18H,3-14H2,1-2H3
InChIKeySOBQYIFDJVFDRK-UHFFFAOYSA-N
XLogP6.44
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.35
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
(2-acetyloxy-6-hydroxyhexyl) acetate
CID 12014749
[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate
CID 175436595
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
CID 172857835
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
CID 14017032
dodecan-1-ol;pentyl acetate
CID 174729333
16-hydroxyhexadecan-8-yl acetate
CID 175427631

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate (CID 160889490) is [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate is CC(=O)OCC(COCCCCCCCCCCO)OC(C)=O.CC(=O)OCC(COCCCCCCCCCCOCCl)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate?
The InChIKey is SOBQYIFDJVFDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClO6.C17H32O6/c1-16(20)24-14-18(25-17(2)21)13-22-11-9-7-5-3-4-6-8-10-12-23-15-19;1-15(19)22-14-17(23-16(2)20)13-21-12-10-8-6-4-3-5-7-9-11-18/h18H,3-15H2,1-2H3;17-18H,3-14H2,1-2H3.
What are the key properties of [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate?
[2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate has a molecular weight of 713.35 g/mol, XLogP of 6.44, 32 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[10-(chloromethoxy)decoxy]propyl] acetate;[2-acetyloxy-3-(10-hydroxydecoxy)propyl] acetate is sourced from PubChem (CID 160889490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).