2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one

C14H19NO — CID 145497617

IUPAC2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one
SMILESC=C(CCCCC)C(=O)c1ccc(C)nc1
InChIInChI=1S/C14H19NO/c1-4-5-6-7-11(2)14(16)13-9-8-12(3)15-10-13/h8-10H,2,4-7H2,1,3H3
InChIKeyPKYWJLVLBZQQFU-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.71
Rot. Bonds6

About 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one

2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one (PubChem CID 145497617) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one.

Molecular Properties

Compound Name2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one
PubChem CID145497617
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one
SMILESC=C(CCCCC)C(=O)c1ccc(C)nc1
InChIInChI=1S/C14H19NO/c1-4-5-6-7-11(2)14(16)13-9-8-12(3)15-10-13/h8-10H,2,4-7H2,1,3H3
InChIKeyPKYWJLVLBZQQFU-UHFFFAOYSA-N
XLogP3.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one?
The IUPAC name of 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one (CID 145497617) is 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one.
What is the SMILES notation for 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one?
The canonical SMILES for 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one is C=C(CCCCC)C(=O)c1ccc(C)nc1.
What is the InChIKey of 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one?
The InChIKey is PKYWJLVLBZQQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-5-6-7-11(2)14(16)13-9-8-12(3)15-10-13/h8-10H,2,4-7H2,1,3H3.
What are the key properties of 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one?
2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one has a molecular weight of 217.31 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-(6-methyl-3-pyridinyl)heptan-1-one is sourced from PubChem (CID 145497617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).