1-butoxyoct-1-yne

C12H22O — CID 10888581

IUPAC1-butoxyoct-1-yne
SMILESCCCCCCC#COCCCC
InChIInChI=1S/C12H22O/c1-3-5-7-8-9-10-12-13-11-6-4-2/h3-9,11H2,1-2H3
InChIKeyDAEYZAKISRGRTC-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.73
Rot. Bonds7

About 1-butoxyoct-1-yne

1-butoxyoct-1-yne (PubChem CID 10888581) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-butoxyoct-1-yne.

Molecular Properties

Compound Name1-butoxyoct-1-yne
PubChem CID10888581
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-butoxyoct-1-yne
SMILESCCCCCCC#COCCCC
InChIInChI=1S/C12H22O/c1-3-5-7-8-9-10-12-13-11-6-4-2/h3-9,11H2,1-2H3
InChIKeyDAEYZAKISRGRTC-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Npc182183
CID 560917
1-Methoxy-oct-2-yne
CID 13699571
1-Ethoxy-1-octyne
CID 10877345
1-Tetradecyne, 1-ethoxy-
CID 11075510
1-Methoxynon-2-yne
CID 12682489
1-Methoxyoct-1-yne
CID 12813434
Methoxy-nonin
CID 20565086
1-Butoxypent-1-yne
CID 21919730
1-Ethoxydec-1-yne
CID 54249374
1-Methoxydec-1-yne
CID 54295464
1-Propoxyhex-1-yne
CID 87789720
1-Methoxyoct-3-yne
CID 100933441

Frequently Asked Questions

What is the IUPAC name of 1-butoxyoct-1-yne?
The IUPAC name of 1-butoxyoct-1-yne (CID 10888581) is 1-butoxyoct-1-yne.
What is the SMILES notation for 1-butoxyoct-1-yne?
The canonical SMILES for 1-butoxyoct-1-yne is CCCCCCC#COCCCC.
What is the InChIKey of 1-butoxyoct-1-yne?
The InChIKey is DAEYZAKISRGRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-5-7-8-9-10-12-13-11-6-4-2/h3-9,11H2,1-2H3.
What are the key properties of 1-butoxyoct-1-yne?
1-butoxyoct-1-yne has a molecular weight of 182.31 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyoct-1-yne is sourced from PubChem (CID 10888581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).