1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol

C17H26O — CID 79986794

IUPAC1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol
SMILESCC#CCC(O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H26O/c1-4-5-6-14(18)17-9-13-7-15(2,11-17)10-16(3,8-13)12-17/h13-14,18H,6-12H2,1-3H3
InChIKeyHHDXDLXADIOIFC-UHFFFAOYSA-N
MW246.39 g/mol
LogP3.76
Rot. Bonds2

About 1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol

1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol (PubChem CID 79986794) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol
PubChem CID79986794
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol
SMILESCC#CCC(O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H26O/c1-4-5-6-14(18)17-9-13-7-15(2,11-17)10-16(3,8-13)12-17/h13-14,18H,6-12H2,1-3H3
InChIKeyHHDXDLXADIOIFC-UHFFFAOYSA-N
XLogP3.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol (CID 79986794) is 1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol is CC#CCC(O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol?
The InChIKey is HHDXDLXADIOIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-4-5-6-14(18)17-9-13-7-15(2,11-17)10-16(3,8-13)12-17/h13-14,18H,6-12H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol?
1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol has a molecular weight of 246.39 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol is sourced from PubChem (CID 79986794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).