1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

C19H30O — CID 71434702

IUPAC1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCCC1=C2CCC3C(C)(C)CCCC3(C)C2CCC1=O
InChIInChI=1S/C19H30O/c1-5-13-14-7-10-17-18(2,3)11-6-12-19(17,4)15(14)8-9-16(13)20/h15,17H,5-12H2,1-4H3
InChIKeyMHXGXSNJRKNZTM-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.30
Rot. Bonds1

About 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 71434702) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID71434702
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCCC1=C2CCC3C(C)(C)CCCC3(C)C2CCC1=O
InChIInChI=1S/C19H30O/c1-5-13-14-7-10-17-18(2,3)11-6-12-19(17,4)15(14)8-9-16(13)20/h15,17H,5-12H2,1-4H3
InChIKeyMHXGXSNJRKNZTM-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 10978226
4,6b,8a,11,14a-pentamethyl-1,2,5,6,6a,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicen-3-one
CID 171647947
(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
(4bS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
CID 144894862
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10489226
8-(2-ethylbutyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 153391734

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (CID 71434702) is 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is CCC1=C2CCC3C(C)(C)CCCC3(C)C2CCC1=O.
What is the InChIKey of 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is MHXGXSNJRKNZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-5-13-14-7-10-17-18(2,3)11-6-12-19(17,4)15(14)8-9-16(13)20/h15,17H,5-12H2,1-4H3.
What are the key properties of 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 274.45 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 71434702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).