1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one

C16H26O2 — CID 139307723

IUPAC1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one
SMILESCCCC(C)(C)C(=O)COC1C#CCCCCC1
InChIInChI=1S/C16H26O2/c1-4-12-16(2,3)15(17)13-18-14-10-8-6-5-7-9-11-14/h14H,4-8,10,12-13H2,1-3H3
InChIKeyVQNHCVDVYVXBBT-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.73
Rot. Bonds6

About 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one

1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one (PubChem CID 139307723) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one.

Molecular Properties

Compound Name1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one
PubChem CID139307723
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one
SMILESCCCC(C)(C)C(=O)COC1C#CCCCCC1
InChIInChI=1S/C16H26O2/c1-4-12-16(2,3)15(17)13-18-14-10-8-6-5-7-9-11-14/h14H,4-8,10,12-13H2,1-3H3
InChIKeyVQNHCVDVYVXBBT-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclooct-2-yn-1-yloxy-N-[[2-methyl-2-(methylamino)propoxy]methyl]acetamide
CID 171442685
2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 176885480
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118121596
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 164777208
2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 168986531
tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid
CID 171745090
2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid
CID 175195212
6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
CID 157370174
3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid
CID 163880006
2-cyclooct-2-yn-1-yloxy-N-[(2E)-2-ethenylpenta-2,4-dienyl]acetamide
CID 167338766
N-[2-(3-amino-2-methylpropoxy)ethyl]-2-cyclooct-2-yn-1-yloxyacetamide
CID 174360325
2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
CID 134575386

Frequently Asked Questions

What is the IUPAC name of 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one?
The IUPAC name of 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one (CID 139307723) is 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one.
What is the SMILES notation for 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one?
The canonical SMILES for 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one is CCCC(C)(C)C(=O)COC1C#CCCCCC1.
What is the InChIKey of 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one?
The InChIKey is VQNHCVDVYVXBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-12-16(2,3)15(17)13-18-14-10-8-6-5-7-9-11-14/h14H,4-8,10,12-13H2,1-3H3.
What are the key properties of 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one?
1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one has a molecular weight of 250.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one is sourced from PubChem (CID 139307723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).