1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C14H22O — CID 22121818

IUPAC1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC#CC(C)C1CCC2C(O)CCCC12C
InChIInChI=1S/C14H22O/c1-4-10(2)11-7-8-12-13(15)6-5-9-14(11,12)3/h1,10-13,15H,5-9H2,2-3H3
InChIKeyODYOBKNRKQYABW-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.83
Rot. Bonds1

About 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 22121818) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID22121818
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC#CC(C)C1CCC2C(O)CCCC12C
InChIInChI=1S/C14H22O/c1-4-10(2)11-7-8-12-13(15)6-5-9-14(11,12)3/h1,10-13,15H,5-9H2,2-3H3
InChIKeyODYOBKNRKQYABW-UHFFFAOYSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Related Compounds

(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
(2S)-2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propanal
CID 89262814
(1R,3aR,4S,7aR)-1-[(2R)-4-[2-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 20638394
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile
CID 144544087
(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59084022
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 54555390
(1R,3aR,4S,7aR)-1-[(3R)-hexan-3-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59761037
(3aR)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 154525596
7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 22983275
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59880304

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 22121818) is 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C#CC(C)C1CCC2C(O)CCCC12C.
What is the InChIKey of 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is ODYOBKNRKQYABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-4-10(2)11-7-8-12-13(15)6-5-9-14(11,12)3/h1,10-13,15H,5-9H2,2-3H3.
What are the key properties of 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 206.33 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 22121818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).