1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene

C45H86O — CID 158714842

IUPAC1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene
SMILESC.C.C.C.C.CC1CCC(C)C1.CC1CCC(C)CC1.CC1CCC(C)O1.Cc1ccc(C)cc1.Cc1ccc2c(c1)CC(C)C2
InChIInChI=1S/C11H14.C8H16.C8H10.C7H14.C6H12O.5CH4/c1-8-3-4-10-6-9(2)7-11(10)5-8;2*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;1-5-3-4-6(2)7-5;;;;;/h3-5,9H,6-7H2,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;5*1H4
InChIKeyIJEKQYVZCJMVSM-UHFFFAOYSA-N
MW643.18 g/mol
LogP15.06
Rot. Bonds

About 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene

1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene (PubChem CID 158714842) has the molecular formula C45H86O and a molecular weight of 643.18 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene
PubChem CID158714842
Molecular FormulaC45H86O
Molecular Weight643.18 g/mol
Exact Mass642.67
IUPAC Name1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene
SMILESC.C.C.C.C.CC1CCC(C)C1.CC1CCC(C)CC1.CC1CCC(C)O1.Cc1ccc(C)cc1.Cc1ccc2c(c1)CC(C)C2
InChIInChI=1S/C11H14.C8H16.C8H10.C7H14.C6H12O.5CH4/c1-8-3-4-10-6-9(2)7-11(10)5-8;2*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;1-5-3-4-6(2)7-5;;;;;/h3-5,9H,6-7H2,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;5*1H4
InChIKeyIJEKQYVZCJMVSM-UHFFFAOYSA-N
XLogP15.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene?
The IUPAC name of 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene (CID 158714842) is 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene.
What is the SMILES notation for 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene?
The canonical SMILES for 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene is C.C.C.C.C.CC1CCC(C)C1.CC1CCC(C)CC1.CC1CCC(C)O1.Cc1ccc(C)cc1.Cc1ccc2c(c1)CC(C)C2.
What is the InChIKey of 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene?
The InChIKey is IJEKQYVZCJMVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C8H16.C8H10.C7H14.C6H12O.5CH4/c1-8-3-4-10-6-9(2)7-11(10)5-8;2*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;1-5-3-4-6(2)7-5;;;;;/h3-5,9H,6-7H2,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;5*1H4.
What are the key properties of 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene?
1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene has a molecular weight of 643.18 g/mol, XLogP of 15.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene is sourced from PubChem (CID 158714842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).