methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate

C14H17NO5 — CID 122384247

IUPACmethyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate
SMILESCOC(=O)OC/C=C/CC(C(=O)OC)c1ccccn1
InChIInChI=1S/C14H17NO5/c1-18-13(16)11(12-8-3-5-9-15-12)7-4-6-10-20-14(17)19-2/h3-6,8-9,11H,7,10H2,1-2H3/b6-4+
InChIKeyPOTWKMYNXFVTHA-GQCTYLIASA-N
MW279.29 g/mol
LogP2.07
Rot. Bonds6

About methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate

methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate (PubChem CID 122384247) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate
PubChem CID122384247
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate
SMILESCOC(=O)OC/C=C/CC(C(=O)OC)c1ccccn1
InChIInChI=1S/C14H17NO5/c1-18-13(16)11(12-8-3-5-9-15-12)7-4-6-10-20-14(17)19-2/h3-6,8-9,11H,7,10H2,1-2H3/b6-4+
InChIKeyPOTWKMYNXFVTHA-GQCTYLIASA-N
XLogP2.07
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-pyridin-2-yl-3-sulfanylpropanoate
CID 117241525
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate
CID 116913613
[cyano(pyridin-2-yl)methyl] methyl carbonate
CID 11252507
methyl (2S)-2-(benzylamino)-2-pyridin-2-ylacetate
CID 101379126
methyl 2-phenylhex-4-enoate
CID 141185877
methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 103258322
methyl 2-(cyclopropylamino)-2-pyridin-2-ylacetate
CID 66593106
oxalic acid;1-pyridin-2-ylethanamine
CID 45156268
[(E)-3-(2-fluorophenyl)prop-2-enyl] methyl carbonate
CID 101422727
ethyl N-(dipyridin-2-ylmethyl)carbamate
CID 162768521

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate?
The IUPAC name of methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate (CID 122384247) is methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate?
The canonical SMILES for methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate is COC(=O)OC/C=C/CC(C(=O)OC)c1ccccn1.
What is the InChIKey of methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate?
The InChIKey is POTWKMYNXFVTHA-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17NO5/c1-18-13(16)11(12-8-3-5-9-15-12)7-4-6-10-20-14(17)19-2/h3-6,8-9,11H,7,10H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate?
methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate has a molecular weight of 279.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate is sourced from PubChem (CID 122384247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).