ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one

C20H28O4 — CID 159464781

IUPACethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
SMILESC.CC.CC(C)=O.COc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C14H12O3.C3H6O.C2H6.CH4/c1-16-12-8-5-9-13(10-12)17-14(15)11-6-3-2-4-7-11;1-3(2)4;1-2;/h2-10H,1H3;1-2H3;1-2H3;1H4
InChIKeyLVARCNKJVSVFRE-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.17
Rot. Bonds3

About ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one

ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one (PubChem CID 159464781) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one.

Molecular Properties

Compound Nameethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
PubChem CID159464781
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Nameethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
SMILESC.CC.CC(C)=O.COc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C14H12O3.C3H6O.C2H6.CH4/c1-16-12-8-5-9-13(10-12)17-14(15)11-6-3-2-4-7-11;1-3(2)4;1-2;/h2-10H,1H3;1-2H3;1-2H3;1H4
InChIKeyLVARCNKJVSVFRE-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
ethane;formyl acetate;(3-methoxyphenyl) benzoate
CID 90687433
ethane;formyloxymethyl acetate;(3-methoxyphenyl) benzoate
CID 91496220
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
anisole;ethane;propan-2-one
CID 164986667
[3-(3-trimethoxysilylpropoxy)phenyl] benzoate
CID 20509689
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 54396974
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294

Frequently Asked Questions

What is the IUPAC name of ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one?
The IUPAC name of ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one (CID 159464781) is ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one.
What is the SMILES notation for ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one?
The canonical SMILES for ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one is C.CC.CC(C)=O.COc1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one?
The InChIKey is LVARCNKJVSVFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.C3H6O.C2H6.CH4/c1-16-12-8-5-9-13(10-12)17-14(15)11-6-3-2-4-7-11;1-3(2)4;1-2;/h2-10H,1H3;1-2H3;1-2H3;1H4.
What are the key properties of ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one?
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one has a molecular weight of 332.44 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one is sourced from PubChem (CID 159464781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).