butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one

C15H28N2O — CID 67784181

IUPACbutane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
SMILESCC/C=C/CC1=C(C)CCC1=O.NCCCCN
InChIInChI=1S/C11H16O.C4H12N2/c1-3-4-5-6-10-9(2)7-8-11(10)12;5-3-1-2-4-6/h4-5H,3,6-8H2,1-2H3;1-6H2/b5-4+;
InChIKeyFVIJUMFUIWYOIE-FXRZFVDSSA-N
MW252.40 g/mol
LogP2.71
Rot. Bonds6

About butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one

butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one (PubChem CID 67784181) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Namebutane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
PubChem CID67784181
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Namebutane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
SMILESCC/C=C/CC1=C(C)CCC1=O.NCCCCN
InChIInChI=1S/C11H16O.C4H12N2/c1-3-4-5-6-10-9(2)7-8-11(10)12;5-3-1-2-4-6/h4-5H,3,6-8H2,1-2H3;1-6H2/b5-4+;
InChIKeyFVIJUMFUIWYOIE-FXRZFVDSSA-N
XLogP2.71
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one (CID 67784181) is butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one is CC/C=C/CC1=C(C)CCC1=O.NCCCCN.
What is the InChIKey of butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one?
The InChIKey is FVIJUMFUIWYOIE-FXRZFVDSSA-N. The full InChI is InChI=1S/C11H16O.C4H12N2/c1-3-4-5-6-10-9(2)7-8-11(10)12;5-3-1-2-4-6/h4-5H,3,6-8H2,1-2H3;1-6H2/b5-4+;.
What are the key properties of butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one?
butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 67784181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).