propan-2-yl 3-formylhexanoate

C10H18O3 — CID 121342885

IUPACpropan-2-yl 3-formylhexanoate
SMILESCCCC(C=O)CC(=O)OC(C)C
InChIInChI=1S/C10H18O3/c1-4-5-9(7-11)6-10(12)13-8(2)3/h7-9H,4-6H2,1-3H3
InChIKeyHNOKYWHIUZXKBH-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds6

About propan-2-yl 3-formylhexanoate

propan-2-yl 3-formylhexanoate (PubChem CID 121342885) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is propan-2-yl 3-formylhexanoate.

Molecular Properties

Compound Namepropan-2-yl 3-formylhexanoate
PubChem CID121342885
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namepropan-2-yl 3-formylhexanoate
SMILESCCCC(C=O)CC(=O)OC(C)C
InChIInChI=1S/C10H18O3/c1-4-5-9(7-11)6-10(12)13-8(2)3/h7-9H,4-6H2,1-3H3
InChIKeyHNOKYWHIUZXKBH-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-formylhexanoate?
The IUPAC name of propan-2-yl 3-formylhexanoate (CID 121342885) is propan-2-yl 3-formylhexanoate.
What is the SMILES notation for propan-2-yl 3-formylhexanoate?
The canonical SMILES for propan-2-yl 3-formylhexanoate is CCCC(C=O)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-formylhexanoate?
The InChIKey is HNOKYWHIUZXKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-9(7-11)6-10(12)13-8(2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 3-formylhexanoate?
propan-2-yl 3-formylhexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-formylhexanoate is sourced from PubChem (CID 121342885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).