(2S)-4-dodecyl-2-methyl-2H-furan-5-one

C17H30O2 — CID 101012047

IUPAC(2S)-4-dodecyl-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h14-15H,3-13H2,1-2H3/t15-/m0/s1
InChIKeyPEXCXKLEZWCMDZ-HNNXBMFYSA-N
MW266.42 g/mol
LogP5.17
Rot. Bonds11

About (2S)-4-dodecyl-2-methyl-2H-furan-5-one

(2S)-4-dodecyl-2-methyl-2H-furan-5-one (PubChem CID 101012047) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (2S)-4-dodecyl-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-dodecyl-2-methyl-2H-furan-5-one
PubChem CID101012047
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(2S)-4-dodecyl-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h14-15H,3-13H2,1-2H3/t15-/m0/s1
InChIKeyPEXCXKLEZWCMDZ-HNNXBMFYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.17
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 (2S)-4-dodecyl-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-dodecyl-2-methyl-2H-furan-5-one (CID 101012047) is (2S)-4-dodecyl-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-dodecyl-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-dodecyl-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-dodecyl-2-methyl-2H-furan-5-one?
The InChIKey is PEXCXKLEZWCMDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h14-15H,3-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-4-dodecyl-2-methyl-2H-furan-5-one?
(2S)-4-dodecyl-2-methyl-2H-furan-5-one has a molecular weight of 266.42 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-dodecyl-2-methyl-2H-furan-5-one is sourced from PubChem (CID 101012047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).