3-(propan-2-yloxymethylidene)pentane

C9H18O — CID 22234810

IUPAC3-(propan-2-yloxymethylidene)pentane
SMILESCCC(=COC(C)C)CC
InChIInChI=1S/C9H18O/c1-5-9(6-2)7-10-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyLBYUFZTXSQVTEB-UHFFFAOYSA-N
MW142.24 g/mol
LogP3.12
Rot. Bonds4

About 3-(propan-2-yloxymethylidene)pentane

3-(propan-2-yloxymethylidene)pentane (PubChem CID 22234810) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3-(propan-2-yloxymethylidene)pentane.

Molecular Properties

Compound Name3-(propan-2-yloxymethylidene)pentane
PubChem CID22234810
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3-(propan-2-yloxymethylidene)pentane
SMILESCCC(=COC(C)C)CC
InChIInChI=1S/C9H18O/c1-5-9(6-2)7-10-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyLBYUFZTXSQVTEB-UHFFFAOYSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-yloxymethylidene)pentane?
The IUPAC name of 3-(propan-2-yloxymethylidene)pentane (CID 22234810) is 3-(propan-2-yloxymethylidene)pentane.
What is the SMILES notation for 3-(propan-2-yloxymethylidene)pentane?
The canonical SMILES for 3-(propan-2-yloxymethylidene)pentane is CCC(=COC(C)C)CC.
What is the InChIKey of 3-(propan-2-yloxymethylidene)pentane?
The InChIKey is LBYUFZTXSQVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-5-9(6-2)7-10-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-(propan-2-yloxymethylidene)pentane?
3-(propan-2-yloxymethylidene)pentane has a molecular weight of 142.24 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-yloxymethylidene)pentane is sourced from PubChem (CID 22234810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).