3-methylpentan-3-yl 2-methylpropanoate

C10H20O2 — CID 59491986

IUPAC3-methylpentan-3-yl 2-methylpropanoate
SMILESCCC(C)(CC)OC(=O)C(C)C
InChIInChI=1S/C10H20O2/c1-6-10(5,7-2)12-9(11)8(3)4/h8H,6-7H2,1-5H3
InChIKeyRKLIZFOQLFFSCP-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.76
Rot. Bonds4

About 3-methylpentan-3-yl 2-methylpropanoate

3-methylpentan-3-yl 2-methylpropanoate (PubChem CID 59491986) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methylpentan-3-yl 2-methylpropanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 2-methylpropanoate
PubChem CID59491986
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methylpentan-3-yl 2-methylpropanoate
SMILESCCC(C)(CC)OC(=O)C(C)C
InChIInChI=1S/C10H20O2/c1-6-10(5,7-2)12-9(11)8(3)4/h8H,6-7H2,1-5H3
InChIKeyRKLIZFOQLFFSCP-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 2-methylpropanoate?
The IUPAC name of 3-methylpentan-3-yl 2-methylpropanoate (CID 59491986) is 3-methylpentan-3-yl 2-methylpropanoate.
What is the SMILES notation for 3-methylpentan-3-yl 2-methylpropanoate?
The canonical SMILES for 3-methylpentan-3-yl 2-methylpropanoate is CCC(C)(CC)OC(=O)C(C)C.
What is the InChIKey of 3-methylpentan-3-yl 2-methylpropanoate?
The InChIKey is RKLIZFOQLFFSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-10(5,7-2)12-9(11)8(3)4/h8H,6-7H2,1-5H3.
What are the key properties of 3-methylpentan-3-yl 2-methylpropanoate?
3-methylpentan-3-yl 2-methylpropanoate has a molecular weight of 172.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 2-methylpropanoate is sourced from PubChem (CID 59491986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).