(3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne

C12H21FO — CID 15567161

IUPAC(3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#C[C@H](OC(C)(C)C)[C@@H](F)CCCC
InChIInChI=1S/C12H21FO/c1-6-8-9-10(13)11(7-2)14-12(3,4)5/h2,10-11H,6,8-9H2,1,3-5H3/t10-,11-/m0/s1
InChIKeyRCISTDJAAOOABW-QWRGUYRKSA-N
MW200.30 g/mol
LogP3.33
Rot. Bonds5

About (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne

(3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (PubChem CID 15567161) has the molecular formula C12H21FO and a molecular weight of 200.30 g/mol. Its IUPAC name is (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.

Molecular Properties

Compound Name(3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
PubChem CID15567161
Molecular FormulaC12H21FO
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name(3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#C[C@H](OC(C)(C)C)[C@@H](F)CCCC
InChIInChI=1S/C12H21FO/c1-6-8-9-10(13)11(7-2)14-12(3,4)5/h2,10-11H,6,8-9H2,1,3-5H3/t10-,11-/m0/s1
InChIKeyRCISTDJAAOOABW-QWRGUYRKSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Butoxyoct-1-yne
CID 20555681
[4-Fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-ynyl]-dimethylalumane
CID 20455516
[4-Fluoro-3-[(2-methylpropan-2-yl)oxy]non-1-ynyl]-dimethylalumane
CID 20543987
1-Fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 20555674
(3S,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 57067618
1,2-Difluoro-3-oct-1-yn-3-yloxycyclohexane
CID 89144653
3-Pentoxyoct-1-yne
CID 11041692
3-[(2-Methylpropan-2-yl)oxy]oct-1-yne
CID 12854183
8-[(2-Methylpropan-2-yl)oxy]oct-1-yne
CID 14185789
3-Prop-2-ynoxyoct-1-yne
CID 91563507
(3S)-3-(1,1-Dimethylethoxy)-1-octyne
CID 12854184
4-Tert-butoxy-oct-1-yne
CID 14157600

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The IUPAC name of (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (CID 15567161) is (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.
What is the SMILES notation for (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The canonical SMILES for (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne is C#C[C@H](OC(C)(C)C)[C@@H](F)CCCC.
What is the InChIKey of (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The InChIKey is RCISTDJAAOOABW-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21FO/c1-6-8-9-10(13)11(7-2)14-12(3,4)5/h2,10-11H,6,8-9H2,1,3-5H3/t10-,11-/m0/s1.
What are the key properties of (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
(3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne has a molecular weight of 200.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne is sourced from PubChem (CID 15567161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).