3-methylbutyl 2-methylpropanoate

C9H18O2 — CID 519786

IUPAC3-methylbutyl 2-methylpropanoate
SMILESCC(C)CCOC(=O)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyVFTGLSWXJMRZNB-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.23
Rot. Bonds4

About 3-methylbutyl 2-methylpropanoate

3-methylbutyl 2-methylpropanoate (PubChem CID 519786) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-methylbutyl 2-methylpropanoate.

Molecular Properties

Compound Name3-methylbutyl 2-methylpropanoate
PubChem CID519786
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-methylbutyl 2-methylpropanoate
SMILESCC(C)CCOC(=O)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyVFTGLSWXJMRZNB-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-methylpropanoate?
The IUPAC name of 3-methylbutyl 2-methylpropanoate (CID 519786) is 3-methylbutyl 2-methylpropanoate.
What is the SMILES notation for 3-methylbutyl 2-methylpropanoate?
The canonical SMILES for 3-methylbutyl 2-methylpropanoate is CC(C)CCOC(=O)C(C)C.
What is the InChIKey of 3-methylbutyl 2-methylpropanoate?
The InChIKey is VFTGLSWXJMRZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-methylbutyl 2-methylpropanoate?
3-methylbutyl 2-methylpropanoate has a molecular weight of 158.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-methylpropanoate is sourced from PubChem (CID 519786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).