acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate

C89H88O16 — CID 158488246

IUPACacenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate
SMILESC1=Cc2cccc3cccc1c23.C1=Cc2cccc3cccc1c23.C1=Cc2cccc3cccc1c23.CC.CO.COC.COC(=O)C(C)(C)C.COC(C)=O.COC(C)=O.O=c1ccoc2ccccc12.O=c1ccoc2ccccc12.O=c1ccoc2ccccc12.O=c1ccoc2ccccc12
InChIInChI=1S/3C12H8.4C9H6O2.C6H12O2.2C3H6O2.C2H6O.C2H6.CH4O/c3*1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;4*10-8-5-6-11-9-4-2-1-3-7(8)9;1-6(2,3)5(7)8-4;2*1-3(4)5-2;1-3-2;2*1-2/h3*1-8H;4*1-6H;1-4H3;2*1-2H3;1-2H3;1-2H3;2H,1H3
InChIKeyHIJHJDKYEJBGBC-UHFFFAOYSA-N
MW1413.67 g/mol
LogP19.60
Rot. Bonds

About acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate

acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate (PubChem CID 158488246) has the molecular formula C89H88O16 and a molecular weight of 1413.67 g/mol. Its IUPAC name is acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameacenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate
PubChem CID158488246
Molecular FormulaC89H88O16
Molecular Weight1413.67 g/mol
Exact Mass1412.61
IUPAC Nameacenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate
SMILESC1=Cc2cccc3cccc1c23.C1=Cc2cccc3cccc1c23.C1=Cc2cccc3cccc1c23.CC.CO.COC.COC(=O)C(C)(C)C.COC(C)=O.COC(C)=O.O=c1ccoc2ccccc12.O=c1ccoc2ccccc12.O=c1ccoc2ccccc12.O=c1ccoc2ccccc12
InChIInChI=1S/3C12H8.4C9H6O2.C6H12O2.2C3H6O2.C2H6O.C2H6.CH4O/c3*1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;4*10-8-5-6-11-9-4-2-1-3-7(8)9;1-6(2,3)5(7)8-4;2*1-3(4)5-2;1-3-2;2*1-2/h3*1-8H;4*1-6H;1-4H3;2*1-2H3;1-2H3;1-2H3;2H,1H3
InChIKeyHIJHJDKYEJBGBC-UHFFFAOYSA-N
XLogP19.60
TPSA229.20 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.67
LogP ≤ 519.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

chromen-4-one;ethane
CID 91315086
azane;chromen-4-one
CID 175189895
(4-oxochromen-7-yl) 2,2-dimethylpropanoate
CID 135075316
bromobenzene;chromen-4-one
CID 174809663
chromen-4-one;fluorobenzene
CID 174960592
methyl 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanoate
CID 80700686
(4-oxochromen-7-yl) acetate
CID 20979816
bis(2-methylpropyl) hydrogen phosphate;chromen-4-one
CID 175821411
(4-oxochromen-6-yl) acetate
CID 119082318
methyl 2-[1-benzofuran-3-ylmethyl(methyl)amino]-2-methylpropanoate
CID 115128507
7-phenylchromen-4-one
CID 57034493
chromen-4-one;oxadiazole
CID 175168262

Frequently Asked Questions

What is the IUPAC name of acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate?
The IUPAC name of acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate (CID 158488246) is acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate.
What is the SMILES notation for acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate?
The canonical SMILES for acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate is C1=Cc2cccc3cccc1c23.C1=Cc2cccc3cccc1c23.C1=Cc2cccc3cccc1c23.CC.CO.COC.COC(=O)C(C)(C)C.COC(C)=O.COC(C)=O.O=c1ccoc2ccccc12.O=c1ccoc2ccccc12.O=c1ccoc2ccccc12.O=c1ccoc2ccccc12.
What is the InChIKey of acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate?
The InChIKey is HIJHJDKYEJBGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8.4C9H6O2.C6H12O2.2C3H6O2.C2H6O.C2H6.CH4O/c3*1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;4*10-8-5-6-11-9-4-2-1-3-7(8)9;1-6(2,3)5(7)8-4;2*1-3(4)5-2;1-3-2;2*1-2/h3*1-8H;4*1-6H;1-4H3;2*1-2H3;1-2H3;1-2H3;2H,1H3.
What are the key properties of acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate?
acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate has a molecular weight of 1413.67 g/mol, XLogP of 19.60, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylene;tetrakis(chromen-4-one);ethane;methanol;methoxymethane;methyl acetate;methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158488246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).