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

C36H100 — CID 158813284

IUPAC3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CCC1=C(C)CC2=C1CC(C)=C2CC
InChIInChI=1S/C14H20.4C2H6.14CH4/c1-5-11-9(3)7-14-12(6-2)10(4)8-13(11)14;4*1-2;;;;;;;;;;;;;;/h5-8H2,1-4H3;4*1-2H3;14*1H4
InChIKeyIUYJPQUXBNQNTH-UHFFFAOYSA-N
MW533.20 g/mol
LogP17.55
Rot. Bonds2

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

3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane (PubChem CID 158813284) has the molecular formula C36H100 and a molecular weight of 533.20 g/mol. Its IUPAC name is 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane.

Molecular Properties

Compound Name3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane
PubChem CID158813284
Molecular FormulaC36H100
Molecular Weight533.20 g/mol
Exact Mass532.78
IUPAC Name3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CCC1=C(C)CC2=C1CC(C)=C2CC
InChIInChI=1S/C14H20.4C2H6.14CH4/c1-5-11-9(3)7-14-12(6-2)10(4)8-13(11)14;4*1-2;;;;;;;;;;;;;;/h5-8H2,1-4H3;4*1-2H3;14*1H4
InChIKeyIUYJPQUXBNQNTH-UHFFFAOYSA-N
XLogP17.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.20
LogP ≤ 517.55
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;propane
CID 159803320
2,3-diethyl-1,4-dimethylcyclohexa-1,3-diene
CID 142364149
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
2-bromo-4-ethyl-1-methylcyclopenta-1,3-diene
CID 118654081
1-chloro-4-[2-(4-chloro-3-ethyl-2-methylcyclopenta-1,3-dien-1-yl)ethyl]-2-ethyl-3-methylcyclopenta-1,3-diene
CID 87981778
3-ethoxy-2-ethylcyclobut-2-en-1-one
CID 130029399
2-ethyl-7-methyl-1,4-dihydronaphthalene
CID 123842957
4-ethyl-5-hydroxycyclopent-4-ene-1,3-dione
CID 12729186
9-ethyl-1H-fluorene;methane
CID 142105135
ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene
CID 145320369
ethane;methane;propane
CID 165064359

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane?
The IUPAC name of 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane (CID 158813284) is 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane.
What is the SMILES notation for 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane?
The canonical SMILES for 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CCC1=C(C)CC2=C1CC(C)=C2CC.
What is the InChIKey of 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane?
The InChIKey is IUYJPQUXBNQNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.4C2H6.14CH4/c1-5-11-9(3)7-14-12(6-2)10(4)8-13(11)14;4*1-2;;;;;;;;;;;;;;/h5-8H2,1-4H3;4*1-2H3;14*1H4.
What are the key properties of 3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane?
3,6-diethyl-2,5-dimethyl-1,4-dihydropentalene;ethane;methane has a molecular weight of 533.20 g/mol, XLogP of 17.55, 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 is sourced from PubChem (CID 158813284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).