cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole

C50H108N2 — CID 161141340

IUPACcyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole
SMILESC1CCCCC1.C=C1C=CCCC1.C=C1C=NCC1.C=C1CCC=N1.C=C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C7H12.C7H10.C6H12.2C5H7N.10C2H6/c2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-5-2-3-6-4-5;1-5-3-2-4-6-5;10*1-2/h1-6H2;3,5H,1-2,4,6H2;1-6H2;2*4H,1-3H2;10*1-2H3
InChIKeyUNMGZYZXUOPHNT-UHFFFAOYSA-N
MW737.43 g/mol
LogP19.77
Rot. Bonds

About cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole

cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole (PubChem CID 161141340) has the molecular formula C50H108N2 and a molecular weight of 737.43 g/mol. Its IUPAC name is cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole.

Molecular Properties

Compound Namecyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole
PubChem CID161141340
Molecular FormulaC50H108N2
Molecular Weight737.43 g/mol
Exact Mass736.85
IUPAC Namecyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole
SMILESC1CCCCC1.C=C1C=CCCC1.C=C1C=NCC1.C=C1CCC=N1.C=C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C7H12.C7H10.C6H12.2C5H7N.10C2H6/c2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-5-2-3-6-4-5;1-5-3-2-4-6-5;10*1-2/h1-6H2;3,5H,1-2,4,6H2;1-6H2;2*4H,1-3H2;10*1-2H3
InChIKeyUNMGZYZXUOPHNT-UHFFFAOYSA-N
XLogP19.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.43
LogP ≤ 519.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole?
The IUPAC name of cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole (CID 161141340) is cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole.
What is the SMILES notation for cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole?
The canonical SMILES for cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole is C1CCCCC1.C=C1C=CCCC1.C=C1C=NCC1.C=C1CCC=N1.C=C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.
What is the InChIKey of cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole?
The InChIKey is UNMGZYZXUOPHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C7H10.C6H12.2C5H7N.10C2H6/c2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-5-2-3-6-4-5;1-5-3-2-4-6-5;10*1-2/h1-6H2;3,5H,1-2,4,6H2;1-6H2;2*4H,1-3H2;10*1-2H3.
What are the key properties of cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole?
cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole has a molecular weight of 737.43 g/mol, XLogP of 19.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole is sourced from PubChem (CID 161141340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).