(5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one

C11H18O3 — CID 54710525

IUPAC(5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one
SMILESCCCCC[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-11(3)9(12)8(2)10(13)14-11/h12H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyNCTZDQPMQYVZNA-NSHDSACASA-N
MW198.26 g/mol
LogP2.71
Rot. Bonds4

About (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one

(5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one (PubChem CID 54710525) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one
PubChem CID54710525
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one
SMILESCCCCC[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-11(3)9(12)8(2)10(13)14-11/h12H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyNCTZDQPMQYVZNA-NSHDSACASA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one?
The IUPAC name of (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one (CID 54710525) is (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one.
What is the SMILES notation for (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one?
The canonical SMILES for (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one is CCCCC[C@]1(C)OC(=O)C(C)=C1O.
What is the InChIKey of (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one?
The InChIKey is NCTZDQPMQYVZNA-NSHDSACASA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-7-11(3)9(12)8(2)10(13)14-11/h12H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one?
(5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-3,5-dimethyl-5-pentylfuran-2-one is sourced from PubChem (CID 54710525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).