4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one

C13H22O4 — CID 162924761

IUPAC4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one
SMILESCCC(C)(O)C=CC1OC(=O)C(C)C(O)C1C
InChIInChI=1S/C13H22O4/c1-5-13(4,16)7-6-10-8(2)11(14)9(3)12(15)17-10/h6-11,14,16H,5H2,1-4H3
InChIKeyGIMCNFHSLMRMLR-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.26
Rot. Bonds3

About 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one

4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one (PubChem CID 162924761) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one
PubChem CID162924761
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one
SMILESCCC(C)(O)C=CC1OC(=O)C(C)C(O)C1C
InChIInChI=1S/C13H22O4/c1-5-13(4,16)7-6-10-8(2)11(14)9(3)12(15)17-10/h6-11,14,16H,5H2,1-4H3
InChIKeyGIMCNFHSLMRMLR-UHFFFAOYSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
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 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one?
The IUPAC name of 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one (CID 162924761) is 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one.
What is the SMILES notation for 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one?
The canonical SMILES for 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one is CCC(C)(O)C=CC1OC(=O)C(C)C(O)C1C.
What is the InChIKey of 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one?
The InChIKey is GIMCNFHSLMRMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-13(4,16)7-6-10-8(2)11(14)9(3)12(15)17-10/h6-11,14,16H,5H2,1-4H3.
What are the key properties of 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one?
4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one has a molecular weight of 242.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one is sourced from PubChem (CID 162924761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).