3-methylbutyl propanoate

C8H16O2 — CID 7772

IUPAC3-methylbutyl propanoate
SMILESCCC(=O)OCCC(C)C
InChIInChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyXAOGXQMKWQFZEM-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.99
Rot. Bonds4

About 3-methylbutyl propanoate

3-methylbutyl propanoate (PubChem CID 7772) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-methylbutyl propanoate.

Molecular Properties

Compound Name3-methylbutyl propanoate
PubChem CID7772
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-methylbutyl propanoate
SMILESCCC(=O)OCCC(C)C
InChIInChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyXAOGXQMKWQFZEM-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

Isoamyl Acetate
CID 31276
Isoamyl butyrate
CID 7795
Butyl 2-methyl butyrate
CID 61812
Ethyl isovalerate
CID 7945
2-Methylbutyl Acetate
CID 12209
Isobutyl isobutyrate
CID 7351
Ethyl isobutyrate
CID 7342
Butyl butyrate
CID 7983
Isobutyl butyrate
CID 10885
2-Methylbutyl isovalerate
CID 62445
Butyl isobutyrate
CID 7353
Butyl isovalerate
CID 7981

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl propanoate?
The IUPAC name of 3-methylbutyl propanoate (CID 7772) is 3-methylbutyl propanoate.
What is the SMILES notation for 3-methylbutyl propanoate?
The canonical SMILES for 3-methylbutyl propanoate is CCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl propanoate?
The InChIKey is XAOGXQMKWQFZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 3-methylbutyl propanoate?
3-methylbutyl propanoate 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 3-methylbutyl propanoate is sourced from PubChem (CID 7772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).