methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate

C19H30O5 — CID 70364941

IUPACmethyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate
SMILESCCCCCCCCCCC/C(=C/C1=CC(=O)OC1O)C(=O)OC
InChIInChI=1S/C19H30O5/c1-3-4-5-6-7-8-9-10-11-12-15(18(21)23-2)13-16-14-17(20)24-19(16)22/h13-14,19,22H,3-12H2,1-2H3/b15-13-
InChIKeyNFMGXEXRKHZNBH-SQFISAMPSA-N
MW338.44 g/mol
LogP3.81
Rot. Bonds12

About methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate

methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate (PubChem CID 70364941) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate
PubChem CID70364941
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namemethyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate
SMILESCCCCCCCCCCC/C(=C/C1=CC(=O)OC1O)C(=O)OC
InChIInChI=1S/C19H30O5/c1-3-4-5-6-7-8-9-10-11-12-15(18(21)23-2)13-16-14-17(20)24-19(16)22/h13-14,19,22H,3-12H2,1-2H3/b15-13-
InChIKeyNFMGXEXRKHZNBH-SQFISAMPSA-N
XLogP3.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate?
The IUPAC name of methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate (CID 70364941) is methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate.
What is the SMILES notation for methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate?
The canonical SMILES for methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate is CCCCCCCCCCC/C(=C/C1=CC(=O)OC1O)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate?
The InChIKey is NFMGXEXRKHZNBH-SQFISAMPSA-N. The full InChI is InChI=1S/C19H30O5/c1-3-4-5-6-7-8-9-10-11-12-15(18(21)23-2)13-16-14-17(20)24-19(16)22/h13-14,19,22H,3-12H2,1-2H3/b15-13-.
What are the key properties of methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate?
methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate has a molecular weight of 338.44 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate is sourced from PubChem (CID 70364941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).