3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane

C138H428 — CID 159803320

IUPAC3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC1=C(C)CC2=C1CC(C)=C2CC
InChIInChI=1S/C14H20.8C3H8.28C2H6.44CH4/c1-5-11-9(3)7-14-12(6-2)10(4)8-13(11)14;8*1-3-2;28*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-8H2,1-4H3;8*3H2,1-2H3;28*1-2H3;44*1H4
InChIKeyNKBLERRJRMQZJB-UHFFFAOYSA-N
MW2088.94 g/mol
LogP72.60
Rot. Bonds2

About 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane

3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane (PubChem CID 159803320) has the molecular formula C138H428 and a molecular weight of 2088.94 g/mol. Its IUPAC name is 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane.

Molecular Properties

Compound Name3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane
PubChem CID159803320
Molecular FormulaC138H428
Molecular Weight2088.94 g/mol
Exact Mass2087.35
IUPAC Name3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC1=C(C)CC2=C1CC(C)=C2CC
InChIInChI=1S/C14H20.8C3H8.28C2H6.44CH4/c1-5-11-9(3)7-14-12(6-2)10(4)8-13(11)14;8*1-3-2;28*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-8H2,1-4H3;8*3H2,1-2H3;28*1-2H3;44*1H4
InChIKeyNKBLERRJRMQZJB-UHFFFAOYSA-N
XLogP72.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002088.94
LogP ≤ 572.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane
CID 158813284
2,3-diethyl-1,4-dimethylcyclohexa-1,3-diene
CID 142364149
ethane;methane;propane
CID 158640727
ethane;methane;propane
CID 165064359
ethane;methane;propane
CID 162208198
ethane;methane;propane
CID 159652033
ethane;methane;propane
CID 141487287
cyclohexane;ethane;methane;propane
CID 161168070
methane;propane
CID 162082112
methane;propane
CID 160994941
1-chloro-3-[2-(4-chloro-5-ethyl-2-methylcyclopenta-1,4-dien-1-yl)propan-2-yl]-2-ethyl-4-methylcyclopenta-1,3-diene;titanium
CID 87713855
1-methyl-3-(3-methyl-4,7-dihydro-2H-inden-1-yl)-4,7-dihydro-2H-indene
CID 59165309

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane?
The IUPAC name of 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane (CID 159803320) is 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane.
What is the SMILES notation for 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane?
The canonical SMILES for 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC1=C(C)CC2=C1CC(C)=C2CC.
What is the InChIKey of 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane?
The InChIKey is NKBLERRJRMQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.8C3H8.28C2H6.44CH4/c1-5-11-9(3)7-14-12(6-2)10(4)8-13(11)14;8*1-3-2;28*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-8H2,1-4H3;8*3H2,1-2H3;28*1-2H3;44*1H4.
What are the key properties of 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane?
3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane has a molecular weight of 2088.94 g/mol, XLogP of 72.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane;propane is sourced from PubChem (CID 159803320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).