3-dodecyl-2-ethyl-2H-furan-5-one

C18H32O2 — CID 3844766

IUPAC3-dodecyl-2-ethyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC1=CC(=O)OC1CC
InChIInChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15-18(19)20-17(16)4-2/h15,17H,3-14H2,1-2H3
InChIKeyBLPRLFHGKBFYQF-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.56
Rot. Bonds12

About 3-dodecyl-2-ethyl-2H-furan-5-one

3-dodecyl-2-ethyl-2H-furan-5-one (PubChem CID 3844766) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-dodecyl-2-ethyl-2H-furan-5-one.

Molecular Properties

Compound Name3-dodecyl-2-ethyl-2H-furan-5-one
PubChem CID3844766
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-dodecyl-2-ethyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC1=CC(=O)OC1CC
InChIInChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15-18(19)20-17(16)4-2/h15,17H,3-14H2,1-2H3
InChIKeyBLPRLFHGKBFYQF-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-dodecyl-2-ethyl-2H-furan-5-one?
The IUPAC name of 3-dodecyl-2-ethyl-2H-furan-5-one (CID 3844766) is 3-dodecyl-2-ethyl-2H-furan-5-one.
What is the SMILES notation for 3-dodecyl-2-ethyl-2H-furan-5-one?
The canonical SMILES for 3-dodecyl-2-ethyl-2H-furan-5-one is CCCCCCCCCCCCC1=CC(=O)OC1CC.
What is the InChIKey of 3-dodecyl-2-ethyl-2H-furan-5-one?
The InChIKey is BLPRLFHGKBFYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15-18(19)20-17(16)4-2/h15,17H,3-14H2,1-2H3.
What are the key properties of 3-dodecyl-2-ethyl-2H-furan-5-one?
3-dodecyl-2-ethyl-2H-furan-5-one has a molecular weight of 280.45 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-ethyl-2H-furan-5-one is sourced from PubChem (CID 3844766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).