heptan-2-one;pyridine

C12H19NO — CID 162006039

IUPACheptan-2-one;pyridine
SMILESCCCCCC(C)=O.c1ccncc1
InChIInChI=1S/C7H14O.C5H5N/c1-3-4-5-6-7(2)8;1-2-4-6-5-3-1/h3-6H2,1-2H3;1-5H
InChIKeyYSVRQAJWIDPMGR-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.24
Rot. Bonds4

About heptan-2-one;pyridine

heptan-2-one;pyridine (PubChem CID 162006039) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is heptan-2-one;pyridine.

Molecular Properties

Compound Nameheptan-2-one;pyridine
PubChem CID162006039
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Nameheptan-2-one;pyridine
SMILESCCCCCC(C)=O.c1ccncc1
InChIInChI=1S/C7H14O.C5H5N/c1-3-4-5-6-7(2)8;1-2-4-6-5-3-1/h3-6H2,1-2H3;1-5H
InChIKeyYSVRQAJWIDPMGR-UHFFFAOYSA-N
XLogP3.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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octadecakis(hexane);nonan-2-one
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tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
heptan-2-one;propanoic acid
CID 159366573
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CID 174910160
methane;octan-2-one
CID 159061487

Frequently Asked Questions

What is the IUPAC name of heptan-2-one;pyridine?
The IUPAC name of heptan-2-one;pyridine (CID 162006039) is heptan-2-one;pyridine.
What is the SMILES notation for heptan-2-one;pyridine?
The canonical SMILES for heptan-2-one;pyridine is CCCCCC(C)=O.c1ccncc1.
What is the InChIKey of heptan-2-one;pyridine?
The InChIKey is YSVRQAJWIDPMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C5H5N/c1-3-4-5-6-7(2)8;1-2-4-6-5-3-1/h3-6H2,1-2H3;1-5H.
What are the key properties of heptan-2-one;pyridine?
heptan-2-one;pyridine has a molecular weight of 193.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-one;pyridine is sourced from PubChem (CID 162006039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).