(2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal

C8H11NO2 — CID 145410977

IUPAC(2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal
SMILESC=C(C(=O)CC)/C(C=O)=C\N
InChIInChI=1S/C8H11NO2/c1-3-8(11)6(2)7(4-9)5-10/h4-5H,2-3,9H2,1H3/b7-4-
InChIKeyQPBJGRDMRQISHB-DAXSKMNVSA-N
MW153.18 g/mol
LogP0.56
Rot. Bonds4

About (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal

(2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal (PubChem CID 145410977) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal.

Molecular Properties

Compound Name(2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal
PubChem CID145410977
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal
SMILESC=C(C(=O)CC)/C(C=O)=C\N
InChIInChI=1S/C8H11NO2/c1-3-8(11)6(2)7(4-9)5-10/h4-5H,2-3,9H2,1H3/b7-4-
InChIKeyQPBJGRDMRQISHB-DAXSKMNVSA-N
XLogP0.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(aminomethylidene)hexanal
CID 12205323
Pvhdihmvdvbzql-sofgywhqsa-
CID 21721623
(2Z)-2-(aminomethylidene)heptanal
CID 12205324
2-(Aminomethylidene)heptanal
CID 71447240
2-(Aminomethylidene)hexanal
CID 73828877
acetaldehyde;3-ethyl-5-methyl-1H-pyridin-4-one
CID 91357447
(3Z)-3-(aminomethylidene)hexane-2,5-dione
CID 164015098
(2E)-2-(aminomethylidene)hexanal
CID 21719307

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal?
The IUPAC name of (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal (CID 145410977) is (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal.
What is the SMILES notation for (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal?
The canonical SMILES for (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal is C=C(C(=O)CC)/C(C=O)=C\N.
What is the InChIKey of (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal?
The InChIKey is QPBJGRDMRQISHB-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-8(11)6(2)7(4-9)5-10/h4-5H,2-3,9H2,1H3/b7-4-.
What are the key properties of (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal?
(2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal has a molecular weight of 153.18 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(aminomethylidene)-3-methylidene-4-oxohexanal is sourced from PubChem (CID 145410977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).