dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde

C27H38Cl2N2O7 — CID 172988185

IUPACdichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde
SMILESCC(=O)COc1c(C)cc(C)c(/C=N/O)c1C.CC(=O)COc1c(C)cc(C)c(C=O)c1C.ClCCl.NO
InChIInChI=1S/C13H17NO3.C13H16O3.CH2Cl2.H3NO/c1-8-5-9(2)13(17-7-10(3)15)11(4)12(8)6-14-16;1-8-5-9(2)13(16-7-10(3)15)11(4)12(8)6-14;2-1-3;1-2/h5-6,16H,7H2,1-4H3;5-6H,7H2,1-4H3;1H2;2H,1H2/b14-6+;;;
InChIKeyBGVQKNXPBOTHMJ-DHDLBUMISA-N
MW573.51 g/mol
LogP5.54
Rot. Bonds8

About dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde

dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde (PubChem CID 172988185) has the molecular formula C27H38Cl2N2O7 and a molecular weight of 573.51 g/mol. Its IUPAC name is dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde.

Molecular Properties

Compound Namedichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde
PubChem CID172988185
Molecular FormulaC27H38Cl2N2O7
Molecular Weight573.51 g/mol
Exact Mass572.21
IUPAC Namedichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde
SMILESCC(=O)COc1c(C)cc(C)c(/C=N/O)c1C.CC(=O)COc1c(C)cc(C)c(C=O)c1C.ClCCl.NO
InChIInChI=1S/C13H17NO3.C13H16O3.CH2Cl2.H3NO/c1-8-5-9(2)13(17-7-10(3)15)11(4)12(8)6-14-16;1-8-5-9(2)13(16-7-10(3)15)11(4)12(8)6-14;2-1-3;1-2/h5-6,16H,7H2,1-4H3;5-6H,7H2,1-4H3;1H2;2H,1H2/b14-6+;;;
InChIKeyBGVQKNXPBOTHMJ-DHDLBUMISA-N
XLogP5.54
TPSA148.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde?
The IUPAC name of dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde (CID 172988185) is dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde.
What is the SMILES notation for dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde?
The canonical SMILES for dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde is CC(=O)COc1c(C)cc(C)c(/C=N/O)c1C.CC(=O)COc1c(C)cc(C)c(C=O)c1C.ClCCl.NO.
What is the InChIKey of dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde?
The InChIKey is BGVQKNXPBOTHMJ-DHDLBUMISA-N. The full InChI is InChI=1S/C13H17NO3.C13H16O3.CH2Cl2.H3NO/c1-8-5-9(2)13(17-7-10(3)15)11(4)12(8)6-14-16;1-8-5-9(2)13(16-7-10(3)15)11(4)12(8)6-14;2-1-3;1-2/h5-6,16H,7H2,1-4H3;5-6H,7H2,1-4H3;1H2;2H,1H2/b14-6+;;;.
What are the key properties of dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde?
dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde has a molecular weight of 573.51 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;1-[3-[(E)-hydroxyiminomethyl]-2,4,6-trimethylphenoxy]propan-2-one;hydroxylamine;2,4,6-trimethyl-3-(2-oxopropoxy)benzaldehyde is sourced from PubChem (CID 172988185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).