7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid

C20H30O2 — CID 163112614

IUPAC7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
SMILESC=CC1(C)CCC2(C)C(CCC3(C)C(C(=O)O)=CCCC32)C1
InChIInChI=1S/C20H30O2/c1-5-18(2)11-12-19(3)14(13-18)9-10-20(4)15(17(21)22)7-6-8-16(19)20/h5,7,14,16H,1,6,8-13H2,2-4H3,(H,21,22)
InChIKeyQHOXWKJBRNVYDY-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.21
Rot. Bonds2

About 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid

7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid (PubChem CID 163112614) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
PubChem CID163112614
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
SMILESC=CC1(C)CCC2(C)C(CCC3(C)C(C(=O)O)=CCCC32)C1
InChIInChI=1S/C20H30O2/c1-5-18(2)11-12-19(3)14(13-18)9-10-20(4)15(17(21)22)7-6-8-16(19)20/h5,7,14,16H,1,6,8-13H2,2-4H3,(H,21,22)
InChIKeyQHOXWKJBRNVYDY-UHFFFAOYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.21
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 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid?
The IUPAC name of 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid (CID 163112614) is 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid?
The canonical SMILES for 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid is C=CC1(C)CCC2(C)C(CCC3(C)C(C(=O)O)=CCCC32)C1.
What is the InChIKey of 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid?
The InChIKey is QHOXWKJBRNVYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-18(2)11-12-19(3)14(13-18)9-10-20(4)15(17(21)22)7-6-8-16(19)20/h5,7,14,16H,1,6,8-13H2,2-4H3,(H,21,22).
What are the key properties of 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid?
7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 163112614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).