2-butoxyethyl 2-benzyl-3-methylbutanoate

C18H28O3 — CID 169153476

IUPAC2-butoxyethyl 2-benzyl-3-methylbutanoate
SMILESCCCCOCCOC(=O)C(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H28O3/c1-4-5-11-20-12-13-21-18(19)17(15(2)3)14-16-9-7-6-8-10-16/h6-10,15,17H,4-5,11-14H2,1-3H3
InChIKeyIVYRYRHMACVPFB-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.86
Rot. Bonds10

About 2-butoxyethyl 2-benzyl-3-methylbutanoate

2-butoxyethyl 2-benzyl-3-methylbutanoate (PubChem CID 169153476) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-butoxyethyl 2-benzyl-3-methylbutanoate.

Molecular Properties

Compound Name2-butoxyethyl 2-benzyl-3-methylbutanoate
PubChem CID169153476
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-butoxyethyl 2-benzyl-3-methylbutanoate
SMILESCCCCOCCOC(=O)C(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H28O3/c1-4-5-11-20-12-13-21-18(19)17(15(2)3)14-16-9-7-6-8-10-16/h6-10,15,17H,4-5,11-14H2,1-3H3
InChIKeyIVYRYRHMACVPFB-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
2-butoxyethyl (2R)-2-amino-2-phenylacetate
CID 61302671
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
2-butoxyethyl 2-(diethylamino)-2-phenylacetate
CID 75452248
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid
CID 159223718

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 2-benzyl-3-methylbutanoate?
The IUPAC name of 2-butoxyethyl 2-benzyl-3-methylbutanoate (CID 169153476) is 2-butoxyethyl 2-benzyl-3-methylbutanoate.
What is the SMILES notation for 2-butoxyethyl 2-benzyl-3-methylbutanoate?
The canonical SMILES for 2-butoxyethyl 2-benzyl-3-methylbutanoate is CCCCOCCOC(=O)C(Cc1ccccc1)C(C)C.
What is the InChIKey of 2-butoxyethyl 2-benzyl-3-methylbutanoate?
The InChIKey is IVYRYRHMACVPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-5-11-20-12-13-21-18(19)17(15(2)3)14-16-9-7-6-8-10-16/h6-10,15,17H,4-5,11-14H2,1-3H3.
What are the key properties of 2-butoxyethyl 2-benzyl-3-methylbutanoate?
2-butoxyethyl 2-benzyl-3-methylbutanoate has a molecular weight of 292.42 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-benzyl-3-methylbutanoate is sourced from PubChem (CID 169153476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).