4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne

C11H19FO — CID 170722885

IUPAC4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne
SMILESC#CCC(C)(C)OCCC(C)(C)F
InChIInChI=1S/C11H19FO/c1-6-7-11(4,5)13-9-8-10(2,3)12/h1H,7-9H2,2-5H3
InChIKeyRITBROHHBLZCQC-UHFFFAOYSA-N
MW186.27 g/mol
LogP2.94
Rot. Bonds5

About 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne

4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne (PubChem CID 170722885) has the molecular formula C11H19FO and a molecular weight of 186.27 g/mol. Its IUPAC name is 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne.

Molecular Properties

Compound Name4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne
PubChem CID170722885
Molecular FormulaC11H19FO
Molecular Weight186.27 g/mol
Exact Mass186.14
IUPAC Name4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne
SMILESC#CCC(C)(C)OCCC(C)(C)F
InChIInChI=1S/C11H19FO/c1-6-7-11(4,5)13-9-8-10(2,3)12/h1H,7-9H2,2-5H3
InChIKeyRITBROHHBLZCQC-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne?
The IUPAC name of 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne (CID 170722885) is 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne.
What is the SMILES notation for 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne?
The canonical SMILES for 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne is C#CCC(C)(C)OCCC(C)(C)F.
What is the InChIKey of 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne?
The InChIKey is RITBROHHBLZCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO/c1-6-7-11(4,5)13-9-8-10(2,3)12/h1H,7-9H2,2-5H3.
What are the key properties of 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne?
4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne has a molecular weight of 186.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-3-methylbutoxy)-4-methylpent-1-yne is sourced from PubChem (CID 170722885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).