bis(2-methylpent-1-en-3-one);pyridine

C17H25NO2 — CID 159594079

IUPACbis(2-methylpent-1-en-3-one);pyridine
SMILESC=C(C)C(=O)CC.C=C(C)C(=O)CC.c1ccncc1
InChIInChI=1S/2C6H10O.C5H5N/c2*1-4-6(7)5(2)3;1-2-4-6-5-3-1/h2*2,4H2,1,3H3;1-5H
InChIKeyMKPMRPNNFWBKQC-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.16
Rot. Bonds4

About bis(2-methylpent-1-en-3-one);pyridine

bis(2-methylpent-1-en-3-one);pyridine (PubChem CID 159594079) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is bis(2-methylpent-1-en-3-one);pyridine.

Molecular Properties

Compound Namebis(2-methylpent-1-en-3-one);pyridine
PubChem CID159594079
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namebis(2-methylpent-1-en-3-one);pyridine
SMILESC=C(C)C(=O)CC.C=C(C)C(=O)CC.c1ccncc1
InChIInChI=1S/2C6H10O.C5H5N/c2*1-4-6(7)5(2)3;1-2-4-6-5-3-1/h2*2,4H2,1,3H3;1-5H
InChIKeyMKPMRPNNFWBKQC-UHFFFAOYSA-N
XLogP4.16
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;bis(2-methylpent-1-en-3-one)
CID 160638485
2-methylprop-1-ene;pyridine
CID 160671535
acetic acid;bis(pyridine);hydrate
CID 67804829
acetic acid;ethane;pyridine
CID 91392032
2-methylprop-1-ene;pyridine;hydrochloride
CID 173452236
hexane;propan-2-one;pyridine
CID 66842615
heptan-2-one;pyridine
CID 162006039
acetyl bromide;pyridine
CID 87730061
butanedioic acid;bis(pyridine)
CID 155388203
heptane;2-methylpent-1-en-3-one
CID 142189704
acetyl acetate;ethane;pyridine
CID 143350505
ethyl 2-hydroxyprop-2-enoate;pyridine
CID 70282456

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpent-1-en-3-one);pyridine?
The IUPAC name of bis(2-methylpent-1-en-3-one);pyridine (CID 159594079) is bis(2-methylpent-1-en-3-one);pyridine.
What is the SMILES notation for bis(2-methylpent-1-en-3-one);pyridine?
The canonical SMILES for bis(2-methylpent-1-en-3-one);pyridine is C=C(C)C(=O)CC.C=C(C)C(=O)CC.c1ccncc1.
What is the InChIKey of bis(2-methylpent-1-en-3-one);pyridine?
The InChIKey is MKPMRPNNFWBKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O.C5H5N/c2*1-4-6(7)5(2)3;1-2-4-6-5-3-1/h2*2,4H2,1,3H3;1-5H.
What are the key properties of bis(2-methylpent-1-en-3-one);pyridine?
bis(2-methylpent-1-en-3-one);pyridine has a molecular weight of 275.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpent-1-en-3-one);pyridine is sourced from PubChem (CID 159594079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).