1-(4-but-2-ynoxycyclohexyl)ethanone

C12H18O2 — CID 90903033

IUPAC1-(4-but-2-ynoxycyclohexyl)ethanone
SMILESCC#CCOC1CCC(C(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h11-12H,5-9H2,1-2H3
InChIKeySMCIXWDZFUQPLE-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.17
Rot. Bonds3

About 1-(4-but-2-ynoxycyclohexyl)ethanone

1-(4-but-2-ynoxycyclohexyl)ethanone (PubChem CID 90903033) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(4-but-2-ynoxycyclohexyl)ethanone.

Molecular Properties

Compound Name1-(4-but-2-ynoxycyclohexyl)ethanone
PubChem CID90903033
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(4-but-2-ynoxycyclohexyl)ethanone
SMILESCC#CCOC1CCC(C(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h11-12H,5-9H2,1-2H3
InChIKeySMCIXWDZFUQPLE-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.17
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

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide
CID 45137175
tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate
CID 154957626
1-[4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]cyclohexyl]ethanone
CID 142431051
1-(4-bromocyclohexyl)ethanone
CID 118688836
CID 177356026
CID 177356026
1-(3-methoxycyclopentyl)ethanone
CID 140959253
2-pyrrolidin-1-ylhex-4-ynoic acid
CID 142014835
1-cyclopropylhex-4-yn-1-one
CID 63351582
4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
1-piperidin-4-ylethanone
CID 2723764
1-cyclopentylethanone;propane
CID 145026358
ethane;1-[4-(hydroxymethyl)cyclohexyl]ethanone;methoxymethane
CID 144882385

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-ynoxycyclohexyl)ethanone?
The IUPAC name of 1-(4-but-2-ynoxycyclohexyl)ethanone (CID 90903033) is 1-(4-but-2-ynoxycyclohexyl)ethanone.
What is the SMILES notation for 1-(4-but-2-ynoxycyclohexyl)ethanone?
The canonical SMILES for 1-(4-but-2-ynoxycyclohexyl)ethanone is CC#CCOC1CCC(C(C)=O)CC1.
What is the InChIKey of 1-(4-but-2-ynoxycyclohexyl)ethanone?
The InChIKey is SMCIXWDZFUQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h11-12H,5-9H2,1-2H3.
What are the key properties of 1-(4-but-2-ynoxycyclohexyl)ethanone?
1-(4-but-2-ynoxycyclohexyl)ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-ynoxycyclohexyl)ethanone is sourced from PubChem (CID 90903033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).