4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one

C11H19NO — CID 89369587

IUPAC4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one
SMILESC/C=C\C=C(/C)N(C)CCC(C)=O
InChIInChI=1S/C11H19NO/c1-5-6-7-10(2)12(4)9-8-11(3)13/h5-7H,8-9H2,1-4H3/b6-5-,10-7+
InChIKeyGGSFXVLNRACHBM-ZZWPSLBBSA-N
MW181.28 g/mol
LogP2.38
Rot. Bonds5

About 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one

4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one (PubChem CID 89369587) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one.

Molecular Properties

Compound Name4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one
PubChem CID89369587
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one
SMILESC/C=C\C=C(/C)N(C)CCC(C)=O
InChIInChI=1S/C11H19NO/c1-5-6-7-10(2)12(4)9-8-11(3)13/h5-7H,8-9H2,1-4H3/b6-5-,10-7+
InChIKeyGGSFXVLNRACHBM-ZZWPSLBBSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one?
The IUPAC name of 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one (CID 89369587) is 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one.
What is the SMILES notation for 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one?
The canonical SMILES for 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one is C/C=C\C=C(/C)N(C)CCC(C)=O.
What is the InChIKey of 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one?
The InChIKey is GGSFXVLNRACHBM-ZZWPSLBBSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-6-7-10(2)12(4)9-8-11(3)13/h5-7H,8-9H2,1-4H3/b6-5-,10-7+.
What are the key properties of 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one?
4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one has a molecular weight of 181.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,4Z)-hexa-2,4-dien-2-yl]-methylamino]butan-2-one is sourced from PubChem (CID 89369587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).