benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol

C26H38O5 — CID 159024210

IUPACbenzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
SMILESCC(C)CC(=O)OCc1ccccc1.CCOC(=O)CC(C)C.OCc1ccccc1
InChIInChI=1S/C12H16O2.C7H14O2.C7H8O/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11;1-4-9-7(8)5-6(2)3;8-6-7-4-2-1-3-5-7/h3-7,10H,8-9H2,1-2H3;6H,4-5H2,1-3H3;1-5,8H,6H2
InChIKeyJUBXADCLAPYAEW-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.55
Rot. Bonds8

About benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol

benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol (PubChem CID 159024210) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol.

Molecular Properties

Compound Namebenzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
PubChem CID159024210
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namebenzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
SMILESCC(C)CC(=O)OCc1ccccc1.CCOC(=O)CC(C)C.OCc1ccccc1
InChIInChI=1S/C12H16O2.C7H14O2.C7H8O/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11;1-4-9-7(8)5-6(2)3;8-6-7-4-2-1-3-5-7/h3-7,10H,8-9H2,1-2H3;6H,4-5H2,1-3H3;1-5,8H,6H2
InChIKeyJUBXADCLAPYAEW-UHFFFAOYSA-N
XLogP5.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3,4-dimethylhexanoate
CID 123356915
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 3-hydroxybutanoate
CID 562226
diethyl 3-phenylmethoxypentanedioate
CID 73212048
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 4-amino-3-methylpentanoate
CID 174893438
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-aminopentanoate
CID 89472657

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol?
The IUPAC name of benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol (CID 159024210) is benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol.
What is the SMILES notation for benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol?
The canonical SMILES for benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol is CC(C)CC(=O)OCc1ccccc1.CCOC(=O)CC(C)C.OCc1ccccc1.
What is the InChIKey of benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol?
The InChIKey is JUBXADCLAPYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C7H14O2.C7H8O/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11;1-4-9-7(8)5-6(2)3;8-6-7-4-2-1-3-5-7/h3-7,10H,8-9H2,1-2H3;6H,4-5H2,1-3H3;1-5,8H,6H2.
What are the key properties of benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol?
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol has a molecular weight of 430.59 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol is sourced from PubChem (CID 159024210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).