(E)-5-methyliminohept-3-en-2-one

C8H13NO — CID 123464330

IUPAC(E)-5-methyliminohept-3-en-2-one
SMILESCCC(/C=C/C(C)=O)=N\C
InChIInChI=1S/C8H13NO/c1-4-8(9-3)6-5-7(2)10/h5-6H,4H2,1-3H3/b6-5+,9-8+
InChIKeyULKDFPBLFCYPIA-HHWLVVFRSA-N
MW139.20 g/mol
LogP1.61
Rot. Bonds3

About (E)-5-methyliminohept-3-en-2-one

(E)-5-methyliminohept-3-en-2-one (PubChem CID 123464330) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-5-methyliminohept-3-en-2-one.

Molecular Properties

Compound Name(E)-5-methyliminohept-3-en-2-one
PubChem CID123464330
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-5-methyliminohept-3-en-2-one
SMILESCCC(/C=C/C(C)=O)=N\C
InChIInChI=1S/C8H13NO/c1-4-8(9-3)6-5-7(2)10/h5-6H,4H2,1-3H3/b6-5+,9-8+
InChIKeyULKDFPBLFCYPIA-HHWLVVFRSA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.61
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'}

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Related Compounds

N,N-Dimethyl-4-oxocyclohexa-2,5-dien-1-iminium
CID 12835735
4-(Methylimino)cyclohexa-2,5-dien-1-one
CID 12851546
4-Ethyliminocyclohexa-2,5-dien-1-one
CID 22749398
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
6-methyl-2H-pyridin-3-one
CID 58522857
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
6-Methyliminocyclohexa-2,4-dien-1-one
CID 85574243
4-Propan-2-yliminocyclohexa-2,5-dien-1-one
CID 89368307
ethane;6-methyl-2H-pyridin-5-one
CID 91443223
(Z)-2-methyliminohept-4-en-3-one
CID 123385875
N-(5-oxohex-3-en-2-ylidene)acetamide
CID 123657873
(E)-4-methyl-2-methyliminohex-4-en-3-one
CID 123666831

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyliminohept-3-en-2-one?
The IUPAC name of (E)-5-methyliminohept-3-en-2-one (CID 123464330) is (E)-5-methyliminohept-3-en-2-one.
What is the SMILES notation for (E)-5-methyliminohept-3-en-2-one?
The canonical SMILES for (E)-5-methyliminohept-3-en-2-one is CCC(/C=C/C(C)=O)=N\C.
What is the InChIKey of (E)-5-methyliminohept-3-en-2-one?
The InChIKey is ULKDFPBLFCYPIA-HHWLVVFRSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-8(9-3)6-5-7(2)10/h5-6H,4H2,1-3H3/b6-5+,9-8+.
What are the key properties of (E)-5-methyliminohept-3-en-2-one?
(E)-5-methyliminohept-3-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyliminohept-3-en-2-one is sourced from PubChem (CID 123464330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).