methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate

C15H18O4 — CID 131752662

IUPACmethyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate
SMILESCCCCC#CC(O)c1ccc(/C=C\C(=O)OC)o1
InChIInChI=1S/C15H18O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11,13,16H,3-5H2,1-2H3/b11-9-
InChIKeyLQJHQXFOPADMRA-LUAWRHEFSA-N
MW262.31 g/mol
LogP2.69
Rot. Bonds5

About methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate

methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate (PubChem CID 131752662) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate
PubChem CID131752662
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate
SMILESCCCCC#CC(O)c1ccc(/C=C\C(=O)OC)o1
InChIInChI=1S/C15H18O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11,13,16H,3-5H2,1-2H3/b11-9-
InChIKeyLQJHQXFOPADMRA-LUAWRHEFSA-N
XLogP2.69
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate (CID 131752662) is methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate is CCCCC#CC(O)c1ccc(/C=C\C(=O)OC)o1.
What is the InChIKey of methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate?
The InChIKey is LQJHQXFOPADMRA-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11,13,16H,3-5H2,1-2H3/b11-9-.
What are the key properties of methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate?
methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[5-(1-hydroxyhept-2-ynyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 131752662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).