1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane

C27H53N — CID 145299371

IUPAC1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane
SMILESC/N=C(\C=C(C)C)C1CCCC1.C=C(C)C=C(C)C.CC.CCCC(C)(C)C
InChIInChI=1S/C11H19N.C7H12.C7H16.C2H6/c1-9(2)8-11(12-3)10-6-4-5-7-10;1-6(2)5-7(3)4;1-5-6-7(2,3)4;1-2/h8,10H,4-7H2,1-3H3;5H,1H2,2-4H3;5-6H2,1-4H3;1-2H3/b12-11+;;;
InChIKeyZNQOHVXSGVKECF-UECMSYGKSA-N
MW391.73 g/mol
LogP9.60
Rot. Bonds4

About 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane

1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane (PubChem CID 145299371) has the molecular formula C27H53N and a molecular weight of 391.73 g/mol. Its IUPAC name is 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane.

Molecular Properties

Compound Name1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane
PubChem CID145299371
Molecular FormulaC27H53N
Molecular Weight391.73 g/mol
Exact Mass391.42
IUPAC Name1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane
SMILESC/N=C(\C=C(C)C)C1CCCC1.C=C(C)C=C(C)C.CC.CCCC(C)(C)C
InChIInChI=1S/C11H19N.C7H12.C7H16.C2H6/c1-9(2)8-11(12-3)10-6-4-5-7-10;1-6(2)5-7(3)4;1-5-6-7(2,3)4;1-2/h8,10H,4-7H2,1-3H3;5H,1H2,2-4H3;5-6H2,1-4H3;1-2H3/b12-11+;;;
InChIKeyZNQOHVXSGVKECF-UECMSYGKSA-N
XLogP9.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.73
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane?
The IUPAC name of 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane (CID 145299371) is 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane.
What is the SMILES notation for 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane?
The canonical SMILES for 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane is C/N=C(\C=C(C)C)C1CCCC1.C=C(C)C=C(C)C.CC.CCCC(C)(C)C.
What is the InChIKey of 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane?
The InChIKey is ZNQOHVXSGVKECF-UECMSYGKSA-N. The full InChI is InChI=1S/C11H19N.C7H12.C7H16.C2H6/c1-9(2)8-11(12-3)10-6-4-5-7-10;1-6(2)5-7(3)4;1-5-6-7(2,3)4;1-2/h8,10H,4-7H2,1-3H3;5H,1H2,2-4H3;5-6H2,1-4H3;1-2H3/b12-11+;;;.
What are the key properties of 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane?
1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane has a molecular weight of 391.73 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N,3-dimethylbut-2-en-1-imine;2,4-dimethylpenta-1,3-diene;2,2-dimethylpentane;ethane is sourced from PubChem (CID 145299371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).