ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one

C11H21NO — CID 143985327

IUPACethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one
SMILESC=C/C(=C\N=C)C(C)=O.CC.CC
InChIInChI=1S/C7H9NO.2C2H6/c1-4-7(5-8-3)6(2)9;2*1-2/h4-5H,1,3H2,2H3;2*1-2H3/b7-5+;;
InChIKeyAKEUBECCYIXNMG-WVKUUHRJSA-N
MW183.29 g/mol
LogP3.40
Rot. Bonds3

About ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one

ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one (PubChem CID 143985327) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one.

Molecular Properties

Compound Nameethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one
PubChem CID143985327
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Nameethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one
SMILESC=C/C(=C\N=C)C(C)=O.CC.CC
InChIInChI=1S/C7H9NO.2C2H6/c1-4-7(5-8-3)6(2)9;2*1-2/h4-5H,1,3H2,2H3;2*1-2H3/b7-5+;;
InChIKeyAKEUBECCYIXNMG-WVKUUHRJSA-N
XLogP3.40
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one?
The IUPAC name of ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one (CID 143985327) is ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one.
What is the SMILES notation for ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one?
The canonical SMILES for ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one is C=C/C(=C\N=C)C(C)=O.CC.CC.
What is the InChIKey of ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one?
The InChIKey is AKEUBECCYIXNMG-WVKUUHRJSA-N. The full InChI is InChI=1S/C7H9NO.2C2H6/c1-4-7(5-8-3)6(2)9;2*1-2/h4-5H,1,3H2,2H3;2*1-2H3/b7-5+;;.
What are the key properties of ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one?
ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one has a molecular weight of 183.29 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-[(methylideneamino)methylidene]pent-4-en-2-one is sourced from PubChem (CID 143985327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).