hex-1-ynoxymethylcyclohexane

C13H22O — CID 14970146

IUPAChex-1-ynoxymethylcyclohexane
SMILESCCCCC#COCC1CCCCC1
InChIInChI=1S/C13H22O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h13H,2-7,9-10,12H2,1H3
InChIKeyLNTZMDZWDQHNHX-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.73
Rot. Bonds4

About hex-1-ynoxymethylcyclohexane

hex-1-ynoxymethylcyclohexane (PubChem CID 14970146) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is hex-1-ynoxymethylcyclohexane.

Molecular Properties

Compound Namehex-1-ynoxymethylcyclohexane
PubChem CID14970146
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Namehex-1-ynoxymethylcyclohexane
SMILESCCCCC#COCC1CCCCC1
InChIInChI=1S/C13H22O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h13H,2-7,9-10,12H2,1H3
InChIKeyLNTZMDZWDQHNHX-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
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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Frequently Asked Questions

What is the IUPAC name of hex-1-ynoxymethylcyclohexane?
The IUPAC name of hex-1-ynoxymethylcyclohexane (CID 14970146) is hex-1-ynoxymethylcyclohexane.
What is the SMILES notation for hex-1-ynoxymethylcyclohexane?
The canonical SMILES for hex-1-ynoxymethylcyclohexane is CCCCC#COCC1CCCCC1.
What is the InChIKey of hex-1-ynoxymethylcyclohexane?
The InChIKey is LNTZMDZWDQHNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h13H,2-7,9-10,12H2,1H3.
What are the key properties of hex-1-ynoxymethylcyclohexane?
hex-1-ynoxymethylcyclohexane has a molecular weight of 194.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ynoxymethylcyclohexane is sourced from PubChem (CID 14970146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).