1-(hex-5-ynoxymethyl)adamantane

C17H26O — CID 45379888

IUPAC1-(hex-5-ynoxymethyl)adamantane
SMILESC#CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O/c1-2-3-4-5-6-18-13-17-10-14-7-15(11-17)9-16(8-14)12-17/h1,14-16H,3-13H2
InChIKeyNYKVRQXCTMZTQR-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.02
Rot. Bonds6

About 1-(hex-5-ynoxymethyl)adamantane

1-(hex-5-ynoxymethyl)adamantane (PubChem CID 45379888) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(hex-5-ynoxymethyl)adamantane.

Molecular Properties

Compound Name1-(hex-5-ynoxymethyl)adamantane
PubChem CID45379888
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(hex-5-ynoxymethyl)adamantane
SMILESC#CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O/c1-2-3-4-5-6-18-13-17-10-14-7-15(11-17)9-16(8-14)12-17/h1,14-16H,3-13H2
InChIKeyNYKVRQXCTMZTQR-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.02
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 1-(hex-5-ynoxymethyl)adamantane?
The IUPAC name of 1-(hex-5-ynoxymethyl)adamantane (CID 45379888) is 1-(hex-5-ynoxymethyl)adamantane.
What is the SMILES notation for 1-(hex-5-ynoxymethyl)adamantane?
The canonical SMILES for 1-(hex-5-ynoxymethyl)adamantane is C#CCCCCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(hex-5-ynoxymethyl)adamantane?
The InChIKey is NYKVRQXCTMZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-2-3-4-5-6-18-13-17-10-14-7-15(11-17)9-16(8-14)12-17/h1,14-16H,3-13H2.
What are the key properties of 1-(hex-5-ynoxymethyl)adamantane?
1-(hex-5-ynoxymethyl)adamantane has a molecular weight of 246.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hex-5-ynoxymethyl)adamantane is sourced from PubChem (CID 45379888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).