(Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one

C14H19NO — CID 165143066

IUPAC(Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one
SMILESC=C1C=CC=CN1/C(=C\C(C)CC)C(C)=O
InChIInChI=1S/C14H19NO/c1-5-11(2)10-14(13(4)16)15-9-7-6-8-12(15)3/h6-11H,3,5H2,1-2,4H3/b14-10-
InChIKeyMPHVBYHVKDOTDN-UVTDQMKNSA-N
MW217.31 g/mol
LogP3.40
Rot. Bonds4

About (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one

(Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one (PubChem CID 165143066) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one.

Molecular Properties

Compound Name(Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one
PubChem CID165143066
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one
SMILESC=C1C=CC=CN1/C(=C\C(C)CC)C(C)=O
InChIInChI=1S/C14H19NO/c1-5-11(2)10-14(13(4)16)15-9-7-6-8-12(15)3/h6-11H,3,5H2,1-2,4H3/b14-10-
InChIKeyMPHVBYHVKDOTDN-UVTDQMKNSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one?
The IUPAC name of (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one (CID 165143066) is (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one.
What is the SMILES notation for (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one?
The canonical SMILES for (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one is C=C1C=CC=CN1/C(=C\C(C)CC)C(C)=O.
What is the InChIKey of (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one?
The InChIKey is MPHVBYHVKDOTDN-UVTDQMKNSA-N. The full InChI is InChI=1S/C14H19NO/c1-5-11(2)10-14(13(4)16)15-9-7-6-8-12(15)3/h6-11H,3,5H2,1-2,4H3/b14-10-.
What are the key properties of (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one?
(Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one has a molecular weight of 217.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-methyl-3-(2-methylidene-1-pyridinyl)hept-3-en-2-one is sourced from PubChem (CID 165143066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).