1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane

C24H30O2 — CID 15635341

IUPAC1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane
SMILESC(C#COC12CC3CC(CC(C3)C1)C2)#COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30O2/c1(3-25-23-11-17-5-18(12-23)7-19(6-17)13-23)2-4-26-24-14-20-8-21(15-24)10-22(9-20)16-24/h17-22H,5-16H2
InChIKeyNFPVZVLFWBGMSH-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.88
Rot. Bonds2

About 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane

1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane (PubChem CID 15635341) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane.

Molecular Properties

Compound Name1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane
PubChem CID15635341
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane
SMILESC(C#COC12CC3CC(CC(C3)C1)C2)#COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30O2/c1(3-25-23-11-17-5-18(12-23)7-19(6-17)13-23)2-4-26-24-14-20-8-21(15-24)10-22(9-20)16-24/h17-22H,5-16H2
InChIKeyNFPVZVLFWBGMSH-UHFFFAOYSA-N
XLogP4.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane?
The IUPAC name of 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane (CID 15635341) is 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane.
What is the SMILES notation for 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane?
The canonical SMILES for 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane is C(C#COC12CC3CC(CC(C3)C1)C2)#COC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane?
The InChIKey is NFPVZVLFWBGMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1(3-25-23-11-17-5-18(12-23)7-19(6-17)13-23)2-4-26-24-14-20-8-21(15-24)10-22(9-20)16-24/h17-22H,5-16H2.
What are the key properties of 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane?
1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane has a molecular weight of 350.50 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyloxy)buta-1,3-diynoxy]adamantane is sourced from PubChem (CID 15635341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).