benzylbenzene;ethane;methane;methoxymethane;methyl acetate

C24H44O3 — CID 158415812

IUPACbenzylbenzene;ethane;methane;methoxymethane;methyl acetate
SMILESC.C.CC.CC.COC.COC(C)=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C3H6O2.C2H6O.2C2H6.2CH4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3(4)5-2;1-3-2;2*1-2;;/h1-10H,11H2;1-2H3;1-2H3;2*1-2H3;2*1H4
InChIKeyGZWNDHAJFMZCDJ-UHFFFAOYSA-N
MW380.61 g/mol
LogP7.04
Rot. Bonds2

About benzylbenzene;ethane;methane;methoxymethane;methyl acetate

benzylbenzene;ethane;methane;methoxymethane;methyl acetate (PubChem CID 158415812) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is benzylbenzene;ethane;methane;methoxymethane;methyl acetate.

Molecular Properties

Compound Namebenzylbenzene;ethane;methane;methoxymethane;methyl acetate
PubChem CID158415812
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Namebenzylbenzene;ethane;methane;methoxymethane;methyl acetate
SMILESC.C.CC.CC.COC.COC(C)=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C3H6O2.C2H6O.2C2H6.2CH4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3(4)5-2;1-3-2;2*1-2;;/h1-10H,11H2;1-2H3;1-2H3;2*1-2H3;2*1H4
InChIKeyGZWNDHAJFMZCDJ-UHFFFAOYSA-N
XLogP7.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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benzene;methoxymethane;methyl acetate;propane
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1,4-dibenzylbenzene;ethane
CID 91406396
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CID 158067654
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CID 112616475
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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;ethane;methane;methoxymethane;methyl acetate?
The IUPAC name of benzylbenzene;ethane;methane;methoxymethane;methyl acetate (CID 158415812) is benzylbenzene;ethane;methane;methoxymethane;methyl acetate.
What is the SMILES notation for benzylbenzene;ethane;methane;methoxymethane;methyl acetate?
The canonical SMILES for benzylbenzene;ethane;methane;methoxymethane;methyl acetate is C.C.CC.CC.COC.COC(C)=O.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;ethane;methane;methoxymethane;methyl acetate?
The InChIKey is GZWNDHAJFMZCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C3H6O2.C2H6O.2C2H6.2CH4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3(4)5-2;1-3-2;2*1-2;;/h1-10H,11H2;1-2H3;1-2H3;2*1-2H3;2*1H4.
What are the key properties of benzylbenzene;ethane;methane;methoxymethane;methyl acetate?
benzylbenzene;ethane;methane;methoxymethane;methyl acetate has a molecular weight of 380.61 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;ethane;methane;methoxymethane;methyl acetate is sourced from PubChem (CID 158415812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).