1-(1-ethoxycyclohexyl)but-3-yn-1-one

C12H18O2 — CID 116748359

IUPAC1-(1-ethoxycyclohexyl)but-3-yn-1-one
SMILESC#CCC(=O)C1(OCC)CCCCC1
InChIInChI=1S/C12H18O2/c1-3-8-11(13)12(14-4-2)9-6-5-7-10-12/h1H,4-10H2,2H3
InChIKeyLUZCQHVSUSCOKH-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.32
Rot. Bonds4

About 1-(1-ethoxycyclohexyl)but-3-yn-1-one

1-(1-ethoxycyclohexyl)but-3-yn-1-one (PubChem CID 116748359) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(1-ethoxycyclohexyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(1-ethoxycyclohexyl)but-3-yn-1-one
PubChem CID116748359
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(1-ethoxycyclohexyl)but-3-yn-1-one
SMILESC#CCC(=O)C1(OCC)CCCCC1
InChIInChI=1S/C12H18O2/c1-3-8-11(13)12(14-4-2)9-6-5-7-10-12/h1H,4-10H2,2H3
InChIKeyLUZCQHVSUSCOKH-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.32
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

1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one
CID 116750085
1-(1-ethoxycycloheptyl)prop-2-yn-1-one
CID 116750710
2-cyclobutyl-1-(1-ethoxycycloheptyl)ethanone
CID 116750829
1-(1-ethoxycyclohexyl)-4-ethylsulfonylbutan-1-one
CID 116748256
1-(1-ethoxycyclopentyl)-5-methylhexan-1-one
CID 116747883
1-(1-ethoxycyclopentyl)-2-methylprop-2-en-1-one
CID 116747766
2-(2-bromophenyl)-1-(1-ethoxycycloheptyl)ethanone
CID 116750764
1-(1-ethoxycyclobutyl)-2-methylpropan-1-one
CID 176614668
1-(1-ethoxycycloheptyl)-3-(oxolan-2-yl)propan-1-one
CID 116750803
2-(3,4-dimethylphenyl)-1-(1-ethoxycyclohexyl)ethanone
CID 116748329
1-(1-ethoxycyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116747686
tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate
CID 116774910

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxycyclohexyl)but-3-yn-1-one?
The IUPAC name of 1-(1-ethoxycyclohexyl)but-3-yn-1-one (CID 116748359) is 1-(1-ethoxycyclohexyl)but-3-yn-1-one.
What is the SMILES notation for 1-(1-ethoxycyclohexyl)but-3-yn-1-one?
The canonical SMILES for 1-(1-ethoxycyclohexyl)but-3-yn-1-one is C#CCC(=O)C1(OCC)CCCCC1.
What is the InChIKey of 1-(1-ethoxycyclohexyl)but-3-yn-1-one?
The InChIKey is LUZCQHVSUSCOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-8-11(13)12(14-4-2)9-6-5-7-10-12/h1H,4-10H2,2H3.
What are the key properties of 1-(1-ethoxycyclohexyl)but-3-yn-1-one?
1-(1-ethoxycyclohexyl)but-3-yn-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxycyclohexyl)but-3-yn-1-one is sourced from PubChem (CID 116748359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).