2-methylpropyl butanoate

C8H16O2 — CID 10885

IUPAC2-methylpropyl butanoate
SMILESCCCC(=O)OCC(C)C
InChIInChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyRGFNRWTWDWVHDD-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.99
Rot. Bonds4

About 2-methylpropyl butanoate

2-methylpropyl butanoate (PubChem CID 10885) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-methylpropyl butanoate.

Molecular Properties

Compound Name2-methylpropyl butanoate
PubChem CID10885
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-methylpropyl butanoate
SMILESCCCC(=O)OCC(C)C
InChIInChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyRGFNRWTWDWVHDD-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

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Related Compounds

Ethyl butyrate
CID 7762
Isoamyl butyrate
CID 7795
Butyl 2-methyl butyrate
CID 61812
Ethyl isovalerate
CID 7945
Isobutyl isobutyrate
CID 7351
Ethyl isobutyrate
CID 7342
Isoamyl propionate
CID 7772
Butyl butyrate
CID 7983
Amyl butyrate
CID 10890
2-Methylbutyl isovalerate
CID 62445
Butyl isobutyrate
CID 7353
Propyl butyrate
CID 7770

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl butanoate?
The IUPAC name of 2-methylpropyl butanoate (CID 10885) is 2-methylpropyl butanoate.
What is the SMILES notation for 2-methylpropyl butanoate?
The canonical SMILES for 2-methylpropyl butanoate is CCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl butanoate?
The InChIKey is RGFNRWTWDWVHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 2-methylpropyl butanoate?
2-methylpropyl butanoate 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 2-methylpropyl butanoate is sourced from PubChem (CID 10885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).