1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene

C17H22 — CID 123682329

IUPAC1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene
SMILESCC1(C)C=CCC2(C)c3ccccc3CCC12
InChIInChI=1S/C17H22/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h4-8,11,15H,9-10,12H2,1-3H3
InChIKeyCFYFMSAIZYUODF-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.49
Rot. Bonds

About 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene

1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene (PubChem CID 123682329) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene.

Molecular Properties

Compound Name1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene
PubChem CID123682329
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene
SMILESCC1(C)C=CCC2(C)c3ccccc3CCC12
InChIInChI=1S/C17H22/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h4-8,11,15H,9-10,12H2,1-3H3
InChIKeyCFYFMSAIZYUODF-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine
CID 3733027
(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
CID 11822169
1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
CID 144508012
(1'S,2S,10'R,11'R)-1',11'-dimethyl-3-methylidenespiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]
CID 142475674
4,10b-dimethyl-1,2,3,4a,5,6-hexahydrobenzo[f]quinoline
CID 15555065
2-(1-methyl-2,3-dihydroinden-1-yl)pyrrolidine
CID 122502681
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598
1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 11482317
(9bR)-2,2,9b-trimethyl-4,5-dihydro-3aH-benzo[g][1,3]benzodioxole
CID 121400495
N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide
CID 138969893
3-ethylsulfanyl-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 138976078
(8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene
CID 90729178

Frequently Asked Questions

What is the IUPAC name of 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene?
The IUPAC name of 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene (CID 123682329) is 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene.
What is the SMILES notation for 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene?
The canonical SMILES for 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene is CC1(C)C=CCC2(C)c3ccccc3CCC12.
What is the InChIKey of 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene?
The InChIKey is CFYFMSAIZYUODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h4-8,11,15H,9-10,12H2,1-3H3.
What are the key properties of 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene?
1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene has a molecular weight of 226.36 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene is sourced from PubChem (CID 123682329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).