methyl 2-propylpentanoate

C9H18O2 — CID 519972

IUPACmethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC
InChIInChI=1S/C9H18O2/c1-4-6-8(7-5-2)9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyWPRYUWYMOZQHIY-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.38
Rot. Bonds5

About methyl 2-propylpentanoate

methyl 2-propylpentanoate (PubChem CID 519972) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is methyl 2-propylpentanoate.

Molecular Properties

Compound Namemethyl 2-propylpentanoate
PubChem CID519972
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namemethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC
InChIInChI=1S/C9H18O2/c1-4-6-8(7-5-2)9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyWPRYUWYMOZQHIY-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propylpentanoate?
The IUPAC name of methyl 2-propylpentanoate (CID 519972) is methyl 2-propylpentanoate.
What is the SMILES notation for methyl 2-propylpentanoate?
The canonical SMILES for methyl 2-propylpentanoate is CCCC(CCC)C(=O)OC.
What is the InChIKey of methyl 2-propylpentanoate?
The InChIKey is WPRYUWYMOZQHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-8(7-5-2)9(10)11-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2-propylpentanoate?
methyl 2-propylpentanoate has a molecular weight of 158.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propylpentanoate is sourced from PubChem (CID 519972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).