5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate

C14H25O4- — CID 23528125

IUPAC5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)[O-]
InChIInChI=1S/C14H26O4/c1-6-8-9-18-12(17)13(3,4)10-14(5,7-2)11(15)16/h6-10H2,1-5H3,(H,15,16)/p-1
InChIKeyMZFXHXFYLVJOEN-UHFFFAOYSA-M
MW257.35 g/mol
LogP1.91
Rot. Bonds8

About 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate

5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate (PubChem CID 23528125) has the molecular formula C14H25O4- and a molecular weight of 257.35 g/mol. Its IUPAC name is 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate
PubChem CID23528125
Molecular FormulaC14H25O4-
Molecular Weight257.35 g/mol
Exact Mass257.18
IUPAC Name5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)[O-]
InChIInChI=1S/C14H26O4/c1-6-8-9-18-12(17)13(3,4)10-14(5,7-2)11(15)16/h6-10H2,1-5H3,(H,15,16)/p-1
InChIKeyMZFXHXFYLVJOEN-UHFFFAOYSA-M
XLogP1.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-pentanedioic acid dimethyl ester
CID 140489
Bis(2-ethylhexyl) glutarate
CID 89482
Pentanedioic acid, 3,3-dimethyl-, 1,5-diethyl ester
CID 87314
1,3-Dibutyl 1,3-cyclopentanedicarboxylate
CID 199344
1,5-Dimethyl 2,2-dimethylpentanedioate
CID 83083
Triethyl pentane-1,3,5-tricarboxylate
CID 96488
Ethyl dimethylhexanoate
CID 3024116
5-Ethoxy-3,3-dimethyl-5-oxopentanoic acid
CID 13531593
Diethyl 3,3-dipropylpentanedioate
CID 118366787
Ethyl 4,4-dimethylhexanoate
CID 14271122
Ethyl 3,3-dimethylhexanoate
CID 14302176
Diethyl 2,2,5,5-tetramethylhexanedioate
CID 301523

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate?
The IUPAC name of 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate (CID 23528125) is 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate.
What is the SMILES notation for 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate?
The canonical SMILES for 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate is CCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)[O-].
What is the InChIKey of 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate?
The InChIKey is MZFXHXFYLVJOEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O4/c1-6-8-9-18-12(17)13(3,4)10-14(5,7-2)11(15)16/h6-10H2,1-5H3,(H,15,16)/p-1.
What are the key properties of 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate?
5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate has a molecular weight of 257.35 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoate is sourced from PubChem (CID 23528125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).