butyl 3-carboxyoxy-3-methylbutanoate

C10H18O5 — CID 88926419

IUPACbutyl 3-carboxyoxy-3-methylbutanoate
SMILESCCCCOC(=O)CC(C)(C)OC(=O)O
InChIInChI=1S/C10H18O5/c1-4-5-6-14-8(11)7-10(2,3)15-9(12)13/h4-7H2,1-3H3,(H,12,13)
InChIKeyMZGNDHFBEIPETL-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.19
Rot. Bonds6

About butyl 3-carboxyoxy-3-methylbutanoate

butyl 3-carboxyoxy-3-methylbutanoate (PubChem CID 88926419) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is butyl 3-carboxyoxy-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 3-carboxyoxy-3-methylbutanoate
PubChem CID88926419
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Namebutyl 3-carboxyoxy-3-methylbutanoate
SMILESCCCCOC(=O)CC(C)(C)OC(=O)O
InChIInChI=1S/C10H18O5/c1-4-5-6-14-8(11)7-10(2,3)15-9(12)13/h4-7H2,1-3H3,(H,12,13)
InChIKeyMZGNDHFBEIPETL-UHFFFAOYSA-N
XLogP2.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
CID 54294843
pentyl 3-amino-3-methylbutanoate
CID 64701395
2,2-diamino-4-butoxy-4-oxobutanoic acid
CID 18364598
2-[(4-butoxy-2-methyl-4-oxobutan-2-yl)amino]acetic acid
CID 140557146
butyl 3,3-dibutylheptanoate
CID 87595371
(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid
CID 87358970
butyl hydrogen carbonate
CID 157271096
butyl 5-amino-3,3-dimethyl-4-oxopentanoate;hydrochloride
CID 22253134
octyl 3,3,4-trimethylpentanoate
CID 174270900
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432

Frequently Asked Questions

What is the IUPAC name of butyl 3-carboxyoxy-3-methylbutanoate?
The IUPAC name of butyl 3-carboxyoxy-3-methylbutanoate (CID 88926419) is butyl 3-carboxyoxy-3-methylbutanoate.
What is the SMILES notation for butyl 3-carboxyoxy-3-methylbutanoate?
The canonical SMILES for butyl 3-carboxyoxy-3-methylbutanoate is CCCCOC(=O)CC(C)(C)OC(=O)O.
What is the InChIKey of butyl 3-carboxyoxy-3-methylbutanoate?
The InChIKey is MZGNDHFBEIPETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-5-6-14-8(11)7-10(2,3)15-9(12)13/h4-7H2,1-3H3,(H,12,13).
What are the key properties of butyl 3-carboxyoxy-3-methylbutanoate?
butyl 3-carboxyoxy-3-methylbutanoate has a molecular weight of 218.25 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-carboxyoxy-3-methylbutanoate is sourced from PubChem (CID 88926419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).