pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate

C14H18O6 — CID 54738075

IUPACpentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate
SMILESCCCCCOC(=O)/C(O)=C/c1cc(OC)cc(=O)o1
InChIInChI=1S/C14H18O6/c1-3-4-5-6-19-14(17)12(15)8-11-7-10(18-2)9-13(16)20-11/h7-9,15H,3-6H2,1-2H3/b12-8-
InChIKeyLZVUNHVKQKMCSM-WQLSENKSSA-N
MW282.29 g/mol
LogP2.28
Rot. Bonds7

About pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate

pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate (PubChem CID 54738075) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namepentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate
PubChem CID54738075
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namepentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate
SMILESCCCCCOC(=O)/C(O)=C/c1cc(OC)cc(=O)o1
InChIInChI=1S/C14H18O6/c1-3-4-5-6-19-14(17)12(15)8-11-7-10(18-2)9-13(16)20-11/h7-9,15H,3-6H2,1-2H3/b12-8-
InChIKeyLZVUNHVKQKMCSM-WQLSENKSSA-N
XLogP2.28
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate (CID 54738075) is pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate is CCCCCOC(=O)/C(O)=C/c1cc(OC)cc(=O)o1.
What is the InChIKey of pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate?
The InChIKey is LZVUNHVKQKMCSM-WQLSENKSSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-4-5-6-19-14(17)12(15)8-11-7-10(18-2)9-13(16)20-11/h7-9,15H,3-6H2,1-2H3/b12-8-.
What are the key properties of pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate?
pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate has a molecular weight of 282.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 54738075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).