2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one

C15H20O4 — CID 162921320

IUPAC2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one
SMILESC=C(C)C(C=CC1=C(C)C(O)OC1=O)CCC(C)=O
InChIInChI=1S/C15H20O4/c1-9(2)12(6-5-10(3)16)7-8-13-11(4)14(17)19-15(13)18/h7-8,12,14,17H,1,5-6H2,2-4H3
InChIKeyQGRSEQLIFLUHGN-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.30
Rot. Bonds6

About 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one

2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one (PubChem CID 162921320) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one
PubChem CID162921320
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one
SMILESC=C(C)C(C=CC1=C(C)C(O)OC1=O)CCC(C)=O
InChIInChI=1S/C15H20O4/c1-9(2)12(6-5-10(3)16)7-8-13-11(4)14(17)19-15(13)18/h7-8,12,14,17H,1,5-6H2,2-4H3
InChIKeyQGRSEQLIFLUHGN-UHFFFAOYSA-N
XLogP2.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one (CID 162921320) is 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one is C=C(C)C(C=CC1=C(C)C(O)OC1=O)CCC(C)=O.
What is the InChIKey of 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one?
The InChIKey is QGRSEQLIFLUHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(2)12(6-5-10(3)16)7-8-13-11(4)14(17)19-15(13)18/h7-8,12,14,17H,1,5-6H2,2-4H3.
What are the key properties of 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one?
2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one has a molecular weight of 264.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-4-(6-oxo-3-prop-1-en-2-ylhept-1-enyl)-2H-furan-5-one is sourced from PubChem (CID 162921320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).