2-methylpentan-2-yl propanoate

C9H18O2 — CID 54117302

IUPAC2-methylpentan-2-yl propanoate
SMILESCCCC(C)(C)OC(=O)CC
InChIInChI=1S/C9H18O2/c1-5-7-9(3,4)11-8(10)6-2/h5-7H2,1-4H3
InChIKeyHQRRRPUNUCFNQC-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.52
Rot. Bonds4

About 2-methylpentan-2-yl propanoate

2-methylpentan-2-yl propanoate (PubChem CID 54117302) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-methylpentan-2-yl propanoate.

Molecular Properties

Compound Name2-methylpentan-2-yl propanoate
PubChem CID54117302
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-methylpentan-2-yl propanoate
SMILESCCCC(C)(C)OC(=O)CC
InChIInChI=1S/C9H18O2/c1-5-7-9(3,4)11-8(10)6-2/h5-7H2,1-4H3
InChIKeyHQRRRPUNUCFNQC-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl propanoate?
The IUPAC name of 2-methylpentan-2-yl propanoate (CID 54117302) is 2-methylpentan-2-yl propanoate.
What is the SMILES notation for 2-methylpentan-2-yl propanoate?
The canonical SMILES for 2-methylpentan-2-yl propanoate is CCCC(C)(C)OC(=O)CC.
What is the InChIKey of 2-methylpentan-2-yl propanoate?
The InChIKey is HQRRRPUNUCFNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-7-9(3,4)11-8(10)6-2/h5-7H2,1-4H3.
What are the key properties of 2-methylpentan-2-yl propanoate?
2-methylpentan-2-yl propanoate has a molecular weight of 158.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl propanoate is sourced from PubChem (CID 54117302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).