2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan

C60H99N5O — CID 157495054

IUPAC2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan
SMILESCC(C)(C)CCCCCc1ccnnc1.CC(C)(C)Cc1ccco1.CC(CC(C)(C)C)c1ccccc1.CC(CCC(C)(C)C)c1ccc[nH]1.CCC(CCC(C)(C)C)c1cnccn1
InChIInChI=1S/2C13H22N2.C13H20.C12H21N.C9H14O/c1-13(2,3)9-6-4-5-7-12-8-10-14-15-11-12;1-5-11(6-7-13(2,3)4)12-10-14-8-9-15-12;1-11(10-13(2,3)4)12-8-6-5-7-9-12;1-10(7-8-12(2,3)4)11-6-5-9-13-11;1-9(2,3)7-8-5-4-6-10-8/h8,10-11H,4-7,9H2,1-3H3;8-11H,5-7H2,1-4H3;5-9,11H,10H2,1-4H3;5-6,9-10,13H,7-8H2,1-4H3;4-6H,7H2,1-3H3
InChIKeyBXSOWNXTIVAYQE-UHFFFAOYSA-N
MW906.49 g/mol
LogP18.46
Rot. Bonds15

About 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan

2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan (PubChem CID 157495054) has the molecular formula C60H99N5O and a molecular weight of 906.49 g/mol. Its IUPAC name is 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan.

Molecular Properties

Compound Name2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan
PubChem CID157495054
Molecular FormulaC60H99N5O
Molecular Weight906.49 g/mol
Exact Mass905.78
IUPAC Name2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan
SMILESCC(C)(C)CCCCCc1ccnnc1.CC(C)(C)Cc1ccco1.CC(CC(C)(C)C)c1ccccc1.CC(CCC(C)(C)C)c1ccc[nH]1.CCC(CCC(C)(C)C)c1cnccn1
InChIInChI=1S/2C13H22N2.C13H20.C12H21N.C9H14O/c1-13(2,3)9-6-4-5-7-12-8-10-14-15-11-12;1-5-11(6-7-13(2,3)4)12-10-14-8-9-15-12;1-11(10-13(2,3)4)12-8-6-5-7-9-12;1-10(7-8-12(2,3)4)11-6-5-9-13-11;1-9(2,3)7-8-5-4-6-10-8/h8,10-11H,4-7,9H2,1-3H3;8-11H,5-7H2,1-4H3;5-9,11H,10H2,1-4H3;5-6,9-10,13H,7-8H2,1-4H3;4-6H,7H2,1-3H3
InChIKeyBXSOWNXTIVAYQE-UHFFFAOYSA-N
XLogP18.46
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.49
LogP ≤ 518.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan?
The IUPAC name of 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan (CID 157495054) is 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan.
What is the SMILES notation for 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan?
The canonical SMILES for 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan is CC(C)(C)CCCCCc1ccnnc1.CC(C)(C)Cc1ccco1.CC(CC(C)(C)C)c1ccccc1.CC(CCC(C)(C)C)c1ccc[nH]1.CCC(CCC(C)(C)C)c1cnccn1.
What is the InChIKey of 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan?
The InChIKey is BXSOWNXTIVAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H22N2.C13H20.C12H21N.C9H14O/c1-13(2,3)9-6-4-5-7-12-8-10-14-15-11-12;1-5-11(6-7-13(2,3)4)12-10-14-8-9-15-12;1-11(10-13(2,3)4)12-8-6-5-7-9-12;1-10(7-8-12(2,3)4)11-6-5-9-13-11;1-9(2,3)7-8-5-4-6-10-8/h8,10-11H,4-7,9H2,1-3H3;8-11H,5-7H2,1-4H3;5-9,11H,10H2,1-4H3;5-6,9-10,13H,7-8H2,1-4H3;4-6H,7H2,1-3H3.
What are the key properties of 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan?
2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan has a molecular weight of 906.49 g/mol, XLogP of 18.46, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethylheptan-3-yl)pyrazine;4-(6,6-dimethylheptyl)pyridazine;2-(5,5-dimethylhexan-2-yl)-1H-pyrrole;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)furan is sourced from PubChem (CID 157495054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).