1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane

C21H36O — CID 142950805

IUPAC1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane
SMILESCC.CC(O)C1(C)CCC2=C(CCC3CCC=CC23C)C1C
InChIInChI=1S/C19H30O.C2H6/c1-13-16-9-8-15-7-5-6-11-19(15,4)17(16)10-12-18(13,3)14(2)20;1-2/h6,11,13-15,20H,5,7-10,12H2,1-4H3;1-2H3
InChIKeyXFIGQJMYPFNBTC-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.89
Rot. Bonds1

About 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane

1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane (PubChem CID 142950805) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane.

Molecular Properties

Compound Name1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane
PubChem CID142950805
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane
SMILESCC.CC(O)C1(C)CCC2=C(CCC3CCC=CC23C)C1C
InChIInChI=1S/C19H30O.C2H6/c1-13-16-9-8-15-7-5-6-11-19(15,4)17(16)10-12-18(13,3)14(2)20;1-2/h6,11,13-15,20H,5,7-10,12H2,1-4H3;1-2H3
InChIKeyXFIGQJMYPFNBTC-UHFFFAOYSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane?
The IUPAC name of 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane (CID 142950805) is 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane.
What is the SMILES notation for 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane?
The canonical SMILES for 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane is CC.CC(O)C1(C)CCC2=C(CCC3CCC=CC23C)C1C.
What is the InChIKey of 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane?
The InChIKey is XFIGQJMYPFNBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O.C2H6/c1-13-16-9-8-15-7-5-6-11-19(15,4)17(16)10-12-18(13,3)14(2)20;1-2/h6,11,13-15,20H,5,7-10,12H2,1-4H3;1-2H3.
What are the key properties of 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane?
1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane has a molecular weight of 304.52 g/mol, XLogP of 5.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4b-trimethyl-1,3,4,7,8,8a,9,10-octahydrophenanthren-2-yl)ethanol;ethane is sourced from PubChem (CID 142950805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).