methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate

C22H33NO4 — CID 15661801

IUPACmethyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate
SMILESCCCCCCCCC(O)/C=C/c1cccc(CC(=O)CCC(=O)OC)n1
InChIInChI=1S/C22H33NO4/c1-3-4-5-6-7-8-12-20(24)14-13-18-10-9-11-19(23-18)17-21(25)15-16-22(26)27-2/h9-11,13-14,20,24H,3-8,12,15-17H2,1-2H3/b14-13+
InChIKeyQHQXPUMMZHPWLX-BUHFOSPRSA-N
MW375.51 g/mol
LogP4.27
Rot. Bonds14

About methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate

methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate (PubChem CID 15661801) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate
PubChem CID15661801
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Namemethyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate
SMILESCCCCCCCCC(O)/C=C/c1cccc(CC(=O)CCC(=O)OC)n1
InChIInChI=1S/C22H33NO4/c1-3-4-5-6-7-8-12-20(24)14-13-18-10-9-11-19(23-18)17-21(25)15-16-22(26)27-2/h9-11,13-14,20,24H,3-8,12,15-17H2,1-2H3/b14-13+
InChIKeyQHQXPUMMZHPWLX-BUHFOSPRSA-N
XLogP4.27
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate?
The IUPAC name of methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate (CID 15661801) is methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate.
What is the SMILES notation for methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate?
The canonical SMILES for methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate is CCCCCCCCC(O)/C=C/c1cccc(CC(=O)CCC(=O)OC)n1.
What is the InChIKey of methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate?
The InChIKey is QHQXPUMMZHPWLX-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H33NO4/c1-3-4-5-6-7-8-12-20(24)14-13-18-10-9-11-19(23-18)17-21(25)15-16-22(26)27-2/h9-11,13-14,20,24H,3-8,12,15-17H2,1-2H3/b14-13+.
What are the key properties of methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate?
methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate has a molecular weight of 375.51 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]-4-oxopentanoate is sourced from PubChem (CID 15661801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).