4-pyridin-4-ylbutyl 2-methylprop-2-enoate

C13H17NO2 — CID 139844492

IUPAC4-pyridin-4-ylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccncc1
InChIInChI=1S/C13H17NO2/c1-11(2)13(15)16-10-4-3-5-12-6-8-14-9-7-12/h6-9H,1,3-5,10H2,2H3
InChIKeyYFMICCXWGSVERE-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.52
Rot. Bonds6

About 4-pyridin-4-ylbutyl 2-methylprop-2-enoate

4-pyridin-4-ylbutyl 2-methylprop-2-enoate (PubChem CID 139844492) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-pyridin-4-ylbutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-pyridin-4-ylbutyl 2-methylprop-2-enoate
PubChem CID139844492
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-pyridin-4-ylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccncc1
InChIInChI=1S/C13H17NO2/c1-11(2)13(15)16-10-4-3-5-12-6-8-14-9-7-12/h6-9H,1,3-5,10H2,2H3
InChIKeyYFMICCXWGSVERE-UHFFFAOYSA-N
XLogP2.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
CID 175978198
CID 175978198
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
CID 122660298

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylbutyl 2-methylprop-2-enoate?
The IUPAC name of 4-pyridin-4-ylbutyl 2-methylprop-2-enoate (CID 139844492) is 4-pyridin-4-ylbutyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-pyridin-4-ylbutyl 2-methylprop-2-enoate?
The canonical SMILES for 4-pyridin-4-ylbutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1ccncc1.
What is the InChIKey of 4-pyridin-4-ylbutyl 2-methylprop-2-enoate?
The InChIKey is YFMICCXWGSVERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-11(2)13(15)16-10-4-3-5-12-6-8-14-9-7-12/h6-9H,1,3-5,10H2,2H3.
What are the key properties of 4-pyridin-4-ylbutyl 2-methylprop-2-enoate?
4-pyridin-4-ylbutyl 2-methylprop-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylbutyl 2-methylprop-2-enoate is sourced from PubChem (CID 139844492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).