2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one

C12H20O3 — CID 11042072

IUPAC2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one
SMILESCC(C)(O)CCCCCC1C=CC(=O)O1
InChIInChI=1S/C12H20O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyRFEPDQFPTNCOBK-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds6

About 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one

2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one (PubChem CID 11042072) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one
PubChem CID11042072
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one
SMILESCC(C)(O)CCCCCC1C=CC(=O)O1
InChIInChI=1S/C12H20O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyRFEPDQFPTNCOBK-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one?
The IUPAC name of 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one (CID 11042072) is 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one.
What is the SMILES notation for 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one?
The canonical SMILES for 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one is CC(C)(O)CCCCCC1C=CC(=O)O1.
What is the InChIKey of 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one?
The InChIKey is RFEPDQFPTNCOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h7-8,10,14H,3-6,9H2,1-2H3.
What are the key properties of 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one?
2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one is sourced from PubChem (CID 11042072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).