propan-2-yl octanoate

C11H22O2 — CID 21606

IUPACpropan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
InChIKeyWCGIIHOFOFCKSM-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.30
Rot. Bonds7

About propan-2-yl octanoate

propan-2-yl octanoate (PubChem CID 21606) has the molecular formula C11H22O2 and a molecular weight of 186.30 g/mol. Its IUPAC name is propan-2-yl octanoate.

Molecular Properties

Compound Namepropan-2-yl octanoate
PubChem CID21606
Molecular FormulaC11H22O2
Molecular Weight186.30 g/mol
Exact Mass186.16
IUPAC Namepropan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
InChIKeyWCGIIHOFOFCKSM-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.30
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 octanoate?
The IUPAC name of propan-2-yl octanoate (CID 21606) is propan-2-yl octanoate.
What is the SMILES notation for propan-2-yl octanoate?
The canonical SMILES for propan-2-yl octanoate is CCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl octanoate?
The InChIKey is WCGIIHOFOFCKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of propan-2-yl octanoate?
propan-2-yl octanoate has a molecular weight of 186.30 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl octanoate is sourced from PubChem (CID 21606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).