1-(3-methyl-1-adamantyl)hex-4-yn-1-ol

C17H26O — CID 115833785

IUPAC1-(3-methyl-1-adamantyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C17H26O/c1-3-4-5-6-15(18)17-10-13-7-14(11-17)9-16(2,8-13)12-17/h13-15,18H,5-12H2,1-2H3
InChIKeyAMJYSRRQQVYXCT-UHFFFAOYSA-N
MW246.39 g/mol
LogP3.76
Rot. Bonds3

About 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol

1-(3-methyl-1-adamantyl)hex-4-yn-1-ol (PubChem CID 115833785) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(3-methyl-1-adamantyl)hex-4-yn-1-ol
PubChem CID115833785
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(3-methyl-1-adamantyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C17H26O/c1-3-4-5-6-15(18)17-10-13-7-14(11-17)9-16(2,8-13)12-17/h13-15,18H,5-12H2,1-2H3
InChIKeyAMJYSRRQQVYXCT-UHFFFAOYSA-N
XLogP3.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine
CID 105037117
1-(3,5-dimethyl-1-adamantyl)pent-3-yn-1-ol
CID 79986794
1-(3-methyl-1-adamantyl)oct-7-en-1-ol
CID 107012329
1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-ol
CID 79986399
1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol
CID 115821585
(2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid
CID 129418689
1-(1-adamantyl)pent-3-yn-1-ol
CID 62796233
1-(1-adamantyl)-N-ethylhex-4-yn-1-amine
CID 104805387
1-(3-methyl-1-adamantyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 115838051
2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol
CID 115802762
2-(furan-3-yl)-1-(3-methyl-1-adamantyl)ethanol
CID 115830404
1-(3-methyl-1-adamantyl)butan-1-amine
CID 115778291

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol?
The IUPAC name of 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol (CID 115833785) is 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol?
The canonical SMILES for 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol is CC#CCCC(O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol?
The InChIKey is AMJYSRRQQVYXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-3-4-5-6-15(18)17-10-13-7-14(11-17)9-16(2,8-13)12-17/h13-15,18H,5-12H2,1-2H3.
What are the key properties of 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol?
1-(3-methyl-1-adamantyl)hex-4-yn-1-ol has a molecular weight of 246.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-adamantyl)hex-4-yn-1-ol is sourced from PubChem (CID 115833785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).