1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C18H28O2 — CID 19879148

IUPAC1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(CC#CC(C)(C)O)C1=CCC2C(O)CCCC12C
InChIInChI=1S/C18H28O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h9,13,15-16,19-20H,6-8,10,12H2,1-4H3
InChIKeyOVKBKXLYDZDOLJ-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.28
Rot. Bonds2

About 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 19879148) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID19879148
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(CC#CC(C)(C)O)C1=CCC2C(O)CCCC12C
InChIInChI=1S/C18H28O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h9,13,15-16,19-20H,6-8,10,12H2,1-4H3
InChIKeyOVKBKXLYDZDOLJ-UHFFFAOYSA-N
XLogP3.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 19879148) is 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is CC(CC#CC(C)(C)O)C1=CCC2C(O)CCCC12C.
What is the InChIKey of 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is OVKBKXLYDZDOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h9,13,15-16,19-20H,6-8,10,12H2,1-4H3.
What are the key properties of 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 276.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-6-methylhept-4-yn-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 19879148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).