2-methylpropyl 3-methylbutanoate

C9H18O2 — CID 11514

IUPAC2-methylpropyl 3-methylbutanoate
SMILESCC(C)COC(=O)CC(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyKEBDNKNVCHQIJU-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.23
Rot. Bonds4

About 2-methylpropyl 3-methylbutanoate

2-methylpropyl 3-methylbutanoate (PubChem CID 11514) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-methylpropyl 3-methylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methylbutanoate
PubChem CID11514
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-methylpropyl 3-methylbutanoate
SMILESCC(C)COC(=O)CC(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyKEBDNKNVCHQIJU-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 2-methylpropyl 3-methylbutanoate?
The IUPAC name of 2-methylpropyl 3-methylbutanoate (CID 11514) is 2-methylpropyl 3-methylbutanoate.
What is the SMILES notation for 2-methylpropyl 3-methylbutanoate?
The canonical SMILES for 2-methylpropyl 3-methylbutanoate is CC(C)COC(=O)CC(C)C.
What is the InChIKey of 2-methylpropyl 3-methylbutanoate?
The InChIKey is KEBDNKNVCHQIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-methylpropyl 3-methylbutanoate?
2-methylpropyl 3-methylbutanoate 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 2-methylpropyl 3-methylbutanoate is sourced from PubChem (CID 11514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).