(2S)-2-(6-methylheptyl)-2H-furan-5-one

C12H20O2 — CID 156581187

IUPAC(2S)-2-(6-methylheptyl)-2H-furan-5-one
SMILESCC(C)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C12H20O2/c1-10(2)6-4-3-5-7-11-8-9-12(13)14-11/h8-11H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyMVMDDTZDLWMWNW-NSHDSACASA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds6

About (2S)-2-(6-methylheptyl)-2H-furan-5-one

(2S)-2-(6-methylheptyl)-2H-furan-5-one (PubChem CID 156581187) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S)-2-(6-methylheptyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-(6-methylheptyl)-2H-furan-5-one
PubChem CID156581187
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2S)-2-(6-methylheptyl)-2H-furan-5-one
SMILESCC(C)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C12H20O2/c1-10(2)6-4-3-5-7-11-8-9-12(13)14-11/h8-11H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyMVMDDTZDLWMWNW-NSHDSACASA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
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-(6-methylheptyl)-2H-furan-5-one?
The IUPAC name of (2S)-2-(6-methylheptyl)-2H-furan-5-one (CID 156581187) is (2S)-2-(6-methylheptyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-(6-methylheptyl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-(6-methylheptyl)-2H-furan-5-one is CC(C)CCCCC[C@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-(6-methylheptyl)-2H-furan-5-one?
The InChIKey is MVMDDTZDLWMWNW-NSHDSACASA-N. The full InChI is InChI=1S/C12H20O2/c1-10(2)6-4-3-5-7-11-8-9-12(13)14-11/h8-11H,3-7H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-(6-methylheptyl)-2H-furan-5-one?
(2S)-2-(6-methylheptyl)-2H-furan-5-one has a molecular weight of 196.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methylheptyl)-2H-furan-5-one is sourced from PubChem (CID 156581187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).