but-3-ynoxycyclohexane

C10H16O — CID 12510711

IUPACbut-3-ynoxycyclohexane
SMILESC#CCCOC1CCCCC1
InChIInChI=1S/C10H16O/c1-2-3-9-11-10-7-5-4-6-8-10/h1,10H,3-9H2
InChIKeyZKKHSFIKVNWOQQ-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.36
Rot. Bonds3

About but-3-ynoxycyclohexane

but-3-ynoxycyclohexane (PubChem CID 12510711) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is but-3-ynoxycyclohexane.

Molecular Properties

Compound Namebut-3-ynoxycyclohexane
PubChem CID12510711
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Namebut-3-ynoxycyclohexane
SMILESC#CCCOC1CCCCC1
InChIInChI=1S/C10H16O/c1-2-3-9-11-10-7-5-4-6-8-10/h1,10H,3-9H2
InChIKeyZKKHSFIKVNWOQQ-UHFFFAOYSA-N
XLogP2.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of but-3-ynoxycyclohexane?
The IUPAC name of but-3-ynoxycyclohexane (CID 12510711) is but-3-ynoxycyclohexane.
What is the SMILES notation for but-3-ynoxycyclohexane?
The canonical SMILES for but-3-ynoxycyclohexane is C#CCCOC1CCCCC1.
What is the InChIKey of but-3-ynoxycyclohexane?
The InChIKey is ZKKHSFIKVNWOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-2-3-9-11-10-7-5-4-6-8-10/h1,10H,3-9H2.
What are the key properties of but-3-ynoxycyclohexane?
but-3-ynoxycyclohexane has a molecular weight of 152.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynoxycyclohexane is sourced from PubChem (CID 12510711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).