6-(6-methoxy-3-pyridinyl)-6-oxohexanal

C12H15NO3 — CID 130369163

IUPAC6-(6-methoxy-3-pyridinyl)-6-oxohexanal
SMILESCOc1ccc(C(=O)CCCCC=O)cn1
InChIInChI=1S/C12H15NO3/c1-16-12-7-6-10(9-13-12)11(15)5-3-2-4-8-14/h6-9H,2-5H2,1H3
InChIKeyYATVPROQPLAIBU-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.03
Rot. Bonds7

About 6-(6-methoxy-3-pyridinyl)-6-oxohexanal

6-(6-methoxy-3-pyridinyl)-6-oxohexanal (PubChem CID 130369163) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-(6-methoxy-3-pyridinyl)-6-oxohexanal.

Molecular Properties

Compound Name6-(6-methoxy-3-pyridinyl)-6-oxohexanal
PubChem CID130369163
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name6-(6-methoxy-3-pyridinyl)-6-oxohexanal
SMILESCOc1ccc(C(=O)CCCCC=O)cn1
InChIInChI=1S/C12H15NO3/c1-16-12-7-6-10(9-13-12)11(15)5-3-2-4-8-14/h6-9H,2-5H2,1H3
InChIKeyYATVPROQPLAIBU-UHFFFAOYSA-N
XLogP2.03
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
CID 161119068
12-(4-methylphenyl)-12-oxododecanal
CID 11300702
1-(6-methoxy-3-pyridinyl)pent-3-yn-1-one
CID 130594890
6-methoxypyridine-3-carboxylate
CID 7060527
ethane;1-(6-methoxy-3-pyridinyl)ethanone
CID 142833845
6-[4-(2-hydroxyethoxy)phenyl]-6-oxohexanal
CID 143935071
9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926
2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one
CID 170013408
6-methoxypyridine-3-carbaldehyde
CID 3364576
[2-(diethylamino)-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 55443956
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
(6-methoxy-3-pyridinyl)methanol;methyl 6-methoxypyridine-3-carboxylate
CID 158477481

Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxy-3-pyridinyl)-6-oxohexanal?
The IUPAC name of 6-(6-methoxy-3-pyridinyl)-6-oxohexanal (CID 130369163) is 6-(6-methoxy-3-pyridinyl)-6-oxohexanal.
What is the SMILES notation for 6-(6-methoxy-3-pyridinyl)-6-oxohexanal?
The canonical SMILES for 6-(6-methoxy-3-pyridinyl)-6-oxohexanal is COc1ccc(C(=O)CCCCC=O)cn1.
What is the InChIKey of 6-(6-methoxy-3-pyridinyl)-6-oxohexanal?
The InChIKey is YATVPROQPLAIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-12-7-6-10(9-13-12)11(15)5-3-2-4-8-14/h6-9H,2-5H2,1H3.
What are the key properties of 6-(6-methoxy-3-pyridinyl)-6-oxohexanal?
6-(6-methoxy-3-pyridinyl)-6-oxohexanal has a molecular weight of 221.26 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-3-pyridinyl)-6-oxohexanal is sourced from PubChem (CID 130369163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).