butyl 2-methylpropanoate

C8H16O2 — CID 7353

IUPACbutyl 2-methylpropanoate
SMILESCCCCOC(=O)C(C)C
InChIInChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
InChIKeyJSLCOZYBKYHZNL-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.99
Rot. Bonds4

About butyl 2-methylpropanoate

butyl 2-methylpropanoate (PubChem CID 7353) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is butyl 2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-methylpropanoate
PubChem CID7353
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namebutyl 2-methylpropanoate
SMILESCCCCOC(=O)C(C)C
InChIInChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
InChIKeyJSLCOZYBKYHZNL-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butyl propionate
CID 11529
Isoamyl Acetate
CID 31276
Isoamyl butyrate
CID 7795
Butyl 2-methyl butyrate
CID 61812
Isobutyl Acetate
CID 8038
Ethyl isovalerate
CID 7945
2-Methylbutyl Acetate
CID 12209
Isobutyl isobutyrate
CID 7351
Hexyl isobutyrate
CID 16872
Ethyl isobutyrate
CID 7342
Isoamyl propionate
CID 7772
Butyl butyrate
CID 7983

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylpropanoate?
The IUPAC name of butyl 2-methylpropanoate (CID 7353) is butyl 2-methylpropanoate.
What is the SMILES notation for butyl 2-methylpropanoate?
The canonical SMILES for butyl 2-methylpropanoate is CCCCOC(=O)C(C)C.
What is the InChIKey of butyl 2-methylpropanoate?
The InChIKey is JSLCOZYBKYHZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of butyl 2-methylpropanoate?
butyl 2-methylpropanoate has a molecular weight of 144.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylpropanoate is sourced from PubChem (CID 7353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).