benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol

C23H29Cl3O6 — CID 161329468

IUPACbenzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol
SMILESCC(C)(O)C(Cl)(Cl)Cl.CCOC(=O)C(C)O.O=C(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C5H10O3.C4H7Cl3O/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12;1-3-8-5(7)4(2)6;1-3(2,8)4(5,6)7/h1-10H,11H2;4,6H,3H2,1-2H3;8H,1-2H3
InChIKeyVLFNGLLJXHZWGB-UHFFFAOYSA-N
MW507.84 g/mol
LogP5.10
Rot. Bonds5

About benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol

benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol (PubChem CID 161329468) has the molecular formula C23H29Cl3O6 and a molecular weight of 507.84 g/mol. Its IUPAC name is benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol.

Molecular Properties

Compound Namebenzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol
PubChem CID161329468
Molecular FormulaC23H29Cl3O6
Molecular Weight507.84 g/mol
Exact Mass506.10
IUPAC Namebenzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol
SMILESCC(C)(O)C(Cl)(Cl)Cl.CCOC(=O)C(C)O.O=C(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C5H10O3.C4H7Cl3O/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12;1-3-8-5(7)4(2)6;1-3(2,8)4(5,6)7/h1-10H,11H2;4,6H,3H2,1-2H3;8H,1-2H3
InChIKeyVLFNGLLJXHZWGB-UHFFFAOYSA-N
XLogP5.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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benzyl 3-(diethoxyphosphorylmethyl)benzoate
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CID 158970570
CID 158970570
[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
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benzyl 4-propan-2-yloxybenzoate
CID 70079883

Frequently Asked Questions

What is the IUPAC name of benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol?
The IUPAC name of benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol (CID 161329468) is benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol.
What is the SMILES notation for benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol?
The canonical SMILES for benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol is CC(C)(O)C(Cl)(Cl)Cl.CCOC(=O)C(C)O.O=C(OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol?
The InChIKey is VLFNGLLJXHZWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C5H10O3.C4H7Cl3O/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12;1-3-8-5(7)4(2)6;1-3(2,8)4(5,6)7/h1-10H,11H2;4,6H,3H2,1-2H3;8H,1-2H3.
What are the key properties of benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol?
benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol has a molecular weight of 507.84 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol is sourced from PubChem (CID 161329468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).