benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane

C26H44O4 — CID 160695474

IUPACbenzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane
SMILESCC.CC.CC(Cc1ccccc1)C(=O)OCc1ccccc1.CCOC.COC
InChIInChI=1S/C17H18O2.C3H8O.C2H6O.2C2H6/c1-14(12-15-8-4-2-5-9-15)17(18)19-13-16-10-6-3-7-11-16;1-3-4-2;1-3-2;2*1-2/h2-11,14H,12-13H2,1H3;3H2,1-2H3;1-2H3;2*1-2H3
InChIKeyRPYBPJCIKSJUOQ-UHFFFAOYSA-N
MW420.63 g/mol
LogP6.58
Rot. Bonds6

About benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane

benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane (PubChem CID 160695474) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane.

Molecular Properties

Compound Namebenzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane
PubChem CID160695474
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namebenzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane
SMILESCC.CC.CC(Cc1ccccc1)C(=O)OCc1ccccc1.CCOC.COC
InChIInChI=1S/C17H18O2.C3H8O.C2H6O.2C2H6/c1-14(12-15-8-4-2-5-9-15)17(18)19-13-16-10-6-3-7-11-16;1-3-4-2;1-3-2;2*1-2/h2-11,14H,12-13H2,1H3;3H2,1-2H3;1-2H3;2*1-2H3
InChIKeyRPYBPJCIKSJUOQ-UHFFFAOYSA-N
XLogP6.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-phenylpropanoate
CID 11105919
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
benzyl 3-[ethyl(2-methylpropyl)amino]-2-methylpropanoate
CID 106484249
benzyl 3-(furan-2-yl)-2-methylpropanoate
CID 132501734
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
benzyl 3-(1-methoxybutan-2-ylamino)-2-methylpropanoate
CID 106484043

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane?
The IUPAC name of benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane (CID 160695474) is benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane.
What is the SMILES notation for benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane?
The canonical SMILES for benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane is CC.CC.CC(Cc1ccccc1)C(=O)OCc1ccccc1.CCOC.COC.
What is the InChIKey of benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane?
The InChIKey is RPYBPJCIKSJUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2.C3H8O.C2H6O.2C2H6/c1-14(12-15-8-4-2-5-9-15)17(18)19-13-16-10-6-3-7-11-16;1-3-4-2;1-3-2;2*1-2/h2-11,14H,12-13H2,1H3;3H2,1-2H3;1-2H3;2*1-2H3.
What are the key properties of benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane?
benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane has a molecular weight of 420.63 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane is sourced from PubChem (CID 160695474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).