ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene

C22H43N — CID 144513136

IUPACethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene
SMILESCC.CC.CC.CC1=CC(C(C)C)=N1.CC1=CC=C(C(C)C)C1
InChIInChI=1S/C9H14.C7H11N.3C2H6/c1-7(2)9-5-4-8(3)6-9;1-5(2)7-4-6(3)8-7;3*1-2/h4-5,7H,6H2,1-3H3;4-5H,1-3H3;3*1-2H3
InChIKeyZVRQRAHPISUXHF-UHFFFAOYSA-N
MW321.59 g/mol
LogP8.00
Rot. Bonds2

About ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene

ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene (PubChem CID 144513136) has the molecular formula C22H43N and a molecular weight of 321.59 g/mol. Its IUPAC name is ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene.

Molecular Properties

Compound Nameethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene
PubChem CID144513136
Molecular FormulaC22H43N
Molecular Weight321.59 g/mol
Exact Mass321.34
IUPAC Nameethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene
SMILESCC.CC.CC.CC1=CC(C(C)C)=N1.CC1=CC=C(C(C)C)C1
InChIInChI=1S/C9H14.C7H11N.3C2H6/c1-7(2)9-5-4-8(3)6-9;1-5(2)7-4-6(3)8-7;3*1-2/h4-5,7H,6H2,1-3H3;4-5H,1-3H3;3*1-2H3
InChIKeyZVRQRAHPISUXHF-UHFFFAOYSA-N
XLogP8.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.59
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene?
The IUPAC name of ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene (CID 144513136) is ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene.
What is the SMILES notation for ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene?
The canonical SMILES for ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene is CC.CC.CC.CC1=CC(C(C)C)=N1.CC1=CC=C(C(C)C)C1.
What is the InChIKey of ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene?
The InChIKey is ZVRQRAHPISUXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.C7H11N.3C2H6/c1-7(2)9-5-4-8(3)6-9;1-5(2)7-4-6(3)8-7;3*1-2/h4-5,7H,6H2,1-3H3;4-5H,1-3H3;3*1-2H3.
What are the key properties of ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene?
ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene has a molecular weight of 321.59 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-propan-2-ylazete;1-methyl-4-propan-2-ylcyclopenta-1,3-diene is sourced from PubChem (CID 144513136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).