(2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one

C13H22O2 — CID 156581188

IUPAC(2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one
SMILESCC[C@H](C)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H22O2/c1-3-11(2)7-5-4-6-8-12-9-10-13(14)15-12/h9-12H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyOFMQUACVCCNBRR-RYUDHWBXSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds7

About (2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one

(2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one (PubChem CID 156581188) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one
PubChem CID156581188
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one
SMILESCC[C@H](C)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H22O2/c1-3-11(2)7-5-4-6-8-12-9-10-13(14)15-12/h9-12H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyOFMQUACVCCNBRR-RYUDHWBXSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
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)-2-[(6S)-6-methyloctyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one (CID 156581188) is (2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one is CC[C@H](C)CCCCC[C@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one?
The InChIKey is OFMQUACVCCNBRR-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-11(2)7-5-4-6-8-12-9-10-13(14)15-12/h9-12H,3-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one?
(2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one has a molecular weight of 210.32 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6S)-6-methyloctyl]-2H-furan-5-one is sourced from PubChem (CID 156581188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).