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

C13H16O6 — CID 54738074

IUPACbutyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate
SMILESCCCCOC(=O)/C(O)=C/c1cc(OC)cc(=O)o1
InChIInChI=1S/C13H16O6/c1-3-4-5-18-13(16)11(14)7-10-6-9(17-2)8-12(15)19-10/h6-8,14H,3-5H2,1-2H3/b11-7-
InChIKeyKWUROGRUXHHKAT-XFFZJAGNSA-N
MW268.26 g/mol
LogP1.89
Rot. Bonds6

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

butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate (PubChem CID 54738074) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate
PubChem CID54738074
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namebutyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate
SMILESCCCCOC(=O)/C(O)=C/c1cc(OC)cc(=O)o1
InChIInChI=1S/C13H16O6/c1-3-4-5-18-13(16)11(14)7-10-6-9(17-2)8-12(15)19-10/h6-8,14H,3-5H2,1-2H3/b11-7-
InChIKeyKWUROGRUXHHKAT-XFFZJAGNSA-N
XLogP1.89
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.89
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 butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate?
The IUPAC name of butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate (CID 54738074) is butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate.
What is the SMILES notation for butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate?
The canonical SMILES for butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate is CCCCOC(=O)/C(O)=C/c1cc(OC)cc(=O)o1.
What is the InChIKey of butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate?
The InChIKey is KWUROGRUXHHKAT-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H16O6/c1-3-4-5-18-13(16)11(14)7-10-6-9(17-2)8-12(15)19-10/h6-8,14H,3-5H2,1-2H3/b11-7-.
What are the key properties of butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate?
butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate has a molecular weight of 268.26 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate is sourced from PubChem (CID 54738074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).