2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one

C18H30O4 — CID 58370758

IUPAC2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
SMILESCC(CCCCCC1C=CC(=O)O1)C(C)OC1CCCCO1
InChIInChI=1S/C18H30O4/c1-14(15(2)21-18-10-6-7-13-20-18)8-4-3-5-9-16-11-12-17(19)22-16/h11-12,14-16,18H,3-10,13H2,1-2H3
InChIKeyIWDLLHOWBPGOSV-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.99
Rot. Bonds9

About 2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one

2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one (PubChem CID 58370758) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
PubChem CID58370758
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
SMILESCC(CCCCCC1C=CC(=O)O1)C(C)OC1CCCCO1
InChIInChI=1S/C18H30O4/c1-14(15(2)21-18-10-6-7-13-20-18)8-4-3-5-9-16-11-12-17(19)22-16/h11-12,14-16,18H,3-10,13H2,1-2H3
InChIKeyIWDLLHOWBPGOSV-UHFFFAOYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one?
The IUPAC name of 2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one (CID 58370758) is 2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one.
What is the SMILES notation for 2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one?
The canonical SMILES for 2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one is CC(CCCCCC1C=CC(=O)O1)C(C)OC1CCCCO1.
What is the InChIKey of 2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one?
The InChIKey is IWDLLHOWBPGOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-14(15(2)21-18-10-6-7-13-20-18)8-4-3-5-9-16-11-12-17(19)22-16/h11-12,14-16,18H,3-10,13H2,1-2H3.
What are the key properties of 2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one?
2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one has a molecular weight of 310.43 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one is sourced from PubChem (CID 58370758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).