3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one

C16H24O3 — CID 162874491

IUPAC3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one
SMILESC=C(CC(O)C(C)=CCCC1=CC(=O)OC1)C(C)C
InChIInChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,11,15,17H,4-5,7-8,10H2,1-3H3
InChIKeyMLDBFIQKOFQUHZ-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.16
Rot. Bonds7

About 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one

3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one (PubChem CID 162874491) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one
PubChem CID162874491
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one
SMILESC=C(CC(O)C(C)=CCCC1=CC(=O)OC1)C(C)C
InChIInChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,11,15,17H,4-5,7-8,10H2,1-3H3
InChIKeyMLDBFIQKOFQUHZ-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one?
The IUPAC name of 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one (CID 162874491) is 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one.
What is the SMILES notation for 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one?
The canonical SMILES for 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one is C=C(CC(O)C(C)=CCCC1=CC(=O)OC1)C(C)C.
What is the InChIKey of 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one?
The InChIKey is MLDBFIQKOFQUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,11,15,17H,4-5,7-8,10H2,1-3H3.
What are the key properties of 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one?
3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one has a molecular weight of 264.36 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one is sourced from PubChem (CID 162874491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).