3-(3-methylbutoxymethylidene)pentane

C11H22O — CID 22234828

IUPAC3-(3-methylbutoxymethylidene)pentane
SMILESCCC(=COCCC(C)C)CC
InChIInChI=1S/C11H22O/c1-5-11(6-2)9-12-8-7-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyXNQJSAXUTMYMHU-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.75
Rot. Bonds6

About 3-(3-methylbutoxymethylidene)pentane

3-(3-methylbutoxymethylidene)pentane (PubChem CID 22234828) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 3-(3-methylbutoxymethylidene)pentane.

Molecular Properties

Compound Name3-(3-methylbutoxymethylidene)pentane
PubChem CID22234828
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name3-(3-methylbutoxymethylidene)pentane
SMILESCCC(=COCCC(C)C)CC
InChIInChI=1S/C11H22O/c1-5-11(6-2)9-12-8-7-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyXNQJSAXUTMYMHU-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxymethylidene)pentane?
The IUPAC name of 3-(3-methylbutoxymethylidene)pentane (CID 22234828) is 3-(3-methylbutoxymethylidene)pentane.
What is the SMILES notation for 3-(3-methylbutoxymethylidene)pentane?
The canonical SMILES for 3-(3-methylbutoxymethylidene)pentane is CCC(=COCCC(C)C)CC.
What is the InChIKey of 3-(3-methylbutoxymethylidene)pentane?
The InChIKey is XNQJSAXUTMYMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-5-11(6-2)9-12-8-7-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-(3-methylbutoxymethylidene)pentane?
3-(3-methylbutoxymethylidene)pentane has a molecular weight of 170.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxymethylidene)pentane is sourced from PubChem (CID 22234828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).