(E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one

C13H17NO — CID 102344407

IUPAC(E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1cccc(C)n1
InChIInChI=1S/C13H17NO/c1-3-4-8-13(15)10-9-12-7-5-6-11(2)14-12/h5-7,9-10H,3-4,8H2,1-2H3/b10-9+
InChIKeyROUAAMJRTQXTME-MDZDMXLPSA-N
MW203.28 g/mol
LogP3.16
Rot. Bonds5

About (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one

(E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one (PubChem CID 102344407) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one
PubChem CID102344407
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1cccc(C)n1
InChIInChI=1S/C13H17NO/c1-3-4-8-13(15)10-9-12-7-5-6-11(2)14-12/h5-7,9-10H,3-4,8H2,1-2H3/b10-9+
InChIKeyROUAAMJRTQXTME-MDZDMXLPSA-N
XLogP3.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-methylphenyl)hept-1-en-3-one
CID 102346622
1-(6-methyl-2-pyridinyl)undec-1-en-3-ol
CID 71344919
N-[(6-methyl-2-pyridinyl)methylideneamino]butanamide
CID 86152430
(E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one
CID 59555422
1-phenylundec-1-en-3-one
CID 3805572
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
N,N'-bis[(Z)-(6-methyl-2-pyridinyl)methylideneamino]butanediamide
CID 6371795
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
2-(3-bromoprop-1-enyl)-6-methylpyridine
CID 169475003
(E)-1-pyridin-3-yloct-1-en-3-one
CID 70109374
(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645
1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 3005785

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one?
The IUPAC name of (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one (CID 102344407) is (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one.
What is the SMILES notation for (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one?
The canonical SMILES for (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one is CCCCC(=O)/C=C/c1cccc(C)n1.
What is the InChIKey of (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one?
The InChIKey is ROUAAMJRTQXTME-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-4-8-13(15)10-9-12-7-5-6-11(2)14-12/h5-7,9-10H,3-4,8H2,1-2H3/b10-9+.
What are the key properties of (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one?
(E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one has a molecular weight of 203.28 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one is sourced from PubChem (CID 102344407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).