propan-2-yl hexanoate

C9H18O2 — CID 16832

IUPACpropan-2-yl hexanoate
SMILESCCCCCC(=O)OC(C)C
InChIInChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
InChIKeyJSHDAORXSNJOBA-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.52
Rot. Bonds5

About propan-2-yl hexanoate

propan-2-yl hexanoate (PubChem CID 16832) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is propan-2-yl hexanoate.

Molecular Properties

Compound Namepropan-2-yl hexanoate
PubChem CID16832
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namepropan-2-yl hexanoate
SMILESCCCCCC(=O)OC(C)C
InChIInChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
InChIKeyJSHDAORXSNJOBA-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl hexanoate?
The IUPAC name of propan-2-yl hexanoate (CID 16832) is propan-2-yl hexanoate.
What is the SMILES notation for propan-2-yl hexanoate?
The canonical SMILES for propan-2-yl hexanoate is CCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl hexanoate?
The InChIKey is JSHDAORXSNJOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of propan-2-yl hexanoate?
propan-2-yl hexanoate has a molecular weight of 158.24 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl hexanoate is sourced from PubChem (CID 16832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).