2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one

C14H22O5 — CID 134856220

IUPAC2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one
SMILESCC1=CC(C(O)CCCOC2CCCCO2)OC1=O
InChIInChI=1S/C14H22O5/c1-10-9-12(19-14(10)16)11(15)5-4-8-18-13-6-2-3-7-17-13/h9,11-13,15H,2-8H2,1H3
InChIKeyYIVRMUKGKADTFA-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.54
Rot. Bonds6

About 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one

2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one (PubChem CID 134856220) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one
PubChem CID134856220
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one
SMILESCC1=CC(C(O)CCCOC2CCCCO2)OC1=O
InChIInChI=1S/C14H22O5/c1-10-9-12(19-14(10)16)11(15)5-4-8-18-13-6-2-3-7-17-13/h9,11-13,15H,2-8H2,1H3
InChIKeyYIVRMUKGKADTFA-UHFFFAOYSA-N
XLogP1.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Capsianoside V
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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one?
The IUPAC name of 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one (CID 134856220) is 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one is CC1=CC(C(O)CCCOC2CCCCO2)OC1=O.
What is the InChIKey of 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one?
The InChIKey is YIVRMUKGKADTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-10-9-12(19-14(10)16)11(15)5-4-8-18-13-6-2-3-7-17-13/h9,11-13,15H,2-8H2,1H3.
What are the key properties of 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one?
2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one has a molecular weight of 270.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 134856220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).