ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione

C20H36O2 — CID 144732224

IUPACethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione
SMILESC.C.C=C1CCC2C(C(=O)CC3C(C)CCCC32)C1=O.CC
InChIInChI=1S/C16H22O2.C2H6.2CH4/c1-9-4-3-5-11-12-7-6-10(2)16(18)15(12)14(17)8-13(9)11;1-2;;/h9,11-13,15H,2-8H2,1H3;1-2H3;2*1H4
InChIKeyJIFKIJTYTZIHMM-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.46
Rot. Bonds

About ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione

ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione (PubChem CID 144732224) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione.

Molecular Properties

Compound Nameethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione
PubChem CID144732224
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nameethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione
SMILESC.C.C=C1CCC2C(C(=O)CC3C(C)CCCC32)C1=O.CC
InChIInChI=1S/C16H22O2.C2H6.2CH4/c1-9-4-3-5-11-12-7-6-10(2)16(18)15(12)14(17)8-13(9)11;1-2;;/h9,11-13,15H,2-8H2,1H3;1-2H3;2*1H4
InChIKeyJIFKIJTYTZIHMM-UHFFFAOYSA-N
XLogP5.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-7,8-dimethylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 123973221
cis-(1R,2S)-1-methyl-2-[(1R,2R)-2-[(1S,2R)-2-[(1S,2S)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane;cis-(1R,2S)-1-methyl-2-[(1S,2S)-2-[(1S,2R)-2-[(1R,2R)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane
CID 157247128
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
cis-(1S,2R)-1-methyl-2-[(1R)-2-methylcyclopentyl]cyclopentane
CID 91373089
pentakis(1-cyclopentyl-2-methylcyclopentane);methane
CID 162268906
(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 14045037
ethane;tricyclo[5.3.0.02,6]decane
CID 158606562
(1S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 6427449
(2S)-1-cyclopentyl-2-methylcyclopentane
CID 140885757
1-cyclobutyl-2-methylcyclohexane
CID 146763407
(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 14970656
bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane
CID 159423261

Frequently Asked Questions

What is the IUPAC name of ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione?
The IUPAC name of ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione (CID 144732224) is ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione.
What is the SMILES notation for ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione?
The canonical SMILES for ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione is C.C.C=C1CCC2C(C(=O)CC3C(C)CCCC32)C1=O.CC.
What is the InChIKey of ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione?
The InChIKey is JIFKIJTYTZIHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2.C2H6.2CH4/c1-9-4-3-5-11-12-7-6-10(2)16(18)15(12)14(17)8-13(9)11;1-2;;/h9,11-13,15H,2-8H2,1H3;1-2H3;2*1H4.
What are the key properties of ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione?
ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione has a molecular weight of 308.51 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione is sourced from PubChem (CID 144732224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).