propyl 3-methylbutanoate

C8H16O2 — CID 11176

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

About propyl 3-methylbutanoate

propyl 3-methylbutanoate (PubChem CID 11176) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is propyl 3-methylbutanoate.

Molecular Properties

Compound Namepropyl 3-methylbutanoate
PubChem CID11176
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namepropyl 3-methylbutanoate
SMILESCCCOC(=O)CC(C)C
InChIInChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyLSJMDWFAADPNAX-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
Isoamyl propionate
CID 7772
Butyl butyrate
CID 7983
Isobutyl butyrate
CID 10885
Methyl 2-methylbutyrate
CID 13357
2-Methylbutyl isovalerate
CID 62445
Butyl isobutyrate
CID 7353

Frequently Asked Questions

What is the IUPAC name of propyl 3-methylbutanoate?
The IUPAC name of propyl 3-methylbutanoate (CID 11176) is propyl 3-methylbutanoate.
What is the SMILES notation for propyl 3-methylbutanoate?
The canonical SMILES for propyl 3-methylbutanoate is CCCOC(=O)CC(C)C.
What is the InChIKey of propyl 3-methylbutanoate?
The InChIKey is LSJMDWFAADPNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of propyl 3-methylbutanoate?
propyl 3-methylbutanoate 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 propyl 3-methylbutanoate is sourced from PubChem (CID 11176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).