2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid

C15H18O6 — CID 54687015

IUPAC2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid
SMILESCCCCC(C)C=CC(=O)C1=C(O)C(=CC(=O)O)OC1=O
InChIInChI=1S/C15H18O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h6-9,19H,3-5H2,1-2H3,(H,17,18)
InChIKeyDPHXIYPTUGEXJY-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.28
Rot. Bonds7

About 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid

2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid (PubChem CID 54687015) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid
PubChem CID54687015
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid
SMILESCCCCC(C)C=CC(=O)C1=C(O)C(=CC(=O)O)OC1=O
InChIInChI=1S/C15H18O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h6-9,19H,3-5H2,1-2H3,(H,17,18)
InChIKeyDPHXIYPTUGEXJY-UHFFFAOYSA-N
XLogP2.28
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid?
The IUPAC name of 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid (CID 54687015) is 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid?
The canonical SMILES for 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid is CCCCC(C)C=CC(=O)C1=C(O)C(=CC(=O)O)OC1=O.
What is the InChIKey of 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid?
The InChIKey is DPHXIYPTUGEXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h6-9,19H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid?
2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid has a molecular weight of 294.30 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid is sourced from PubChem (CID 54687015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).