ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate

C20H24O7 — CID 91496220

IUPACethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate
SMILESCC.CC(=O)OCOC=O.COc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C14H12O3.C4H6O4.C2H6/c1-16-12-8-5-9-13(10-12)17-14(15)11-6-3-2-4-7-11;1-4(6)8-3-7-2-5;1-2/h2-10H,1H3;2H,3H2,1H3;1-2H3
InChIKeyNIQIZTNDUPAPKT-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.62
Rot. Bonds6

About ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate

ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate (PubChem CID 91496220) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate.

Molecular Properties

Compound Nameethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate
PubChem CID91496220
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Nameethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate
SMILESCC.CC(=O)OCOC=O.COc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C14H12O3.C4H6O4.C2H6/c1-16-12-8-5-9-13(10-12)17-14(15)11-6-3-2-4-7-11;1-4(6)8-3-7-2-5;1-2/h2-10H,1H3;2H,3H2,1H3;1-2H3
InChIKeyNIQIZTNDUPAPKT-UHFFFAOYSA-N
XLogP3.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;formyl acetate;(3-methoxyphenyl) benzoate
CID 90687433
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
[3-(3-trimethoxysilylpropoxy)phenyl] benzoate
CID 20509689
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
(3-butanoylphenyl) benzoate
CID 141249962
[3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate
CID 162498616
(3-ethenylphenyl) benzoate
CID 18762156
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290

Frequently Asked Questions

What is the IUPAC name of ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate?
The IUPAC name of ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate (CID 91496220) is ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate.
What is the SMILES notation for ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate?
The canonical SMILES for ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate is CC.CC(=O)OCOC=O.COc1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate?
The InChIKey is NIQIZTNDUPAPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.C4H6O4.C2H6/c1-16-12-8-5-9-13(10-12)17-14(15)11-6-3-2-4-7-11;1-4(6)8-3-7-2-5;1-2/h2-10H,1H3;2H,3H2,1H3;1-2H3.
What are the key properties of ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate?
ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate has a molecular weight of 376.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate is sourced from PubChem (CID 91496220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).