(2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one

C14H24O3 — CID 102231798

IUPAC(2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one
SMILESCCCCC[C@H](CCO)[C@@]1(C)OC(C)=CC1=O
InChIInChI=1S/C14H24O3/c1-4-5-6-7-12(8-9-15)14(3)13(16)10-11(2)17-14/h10,12,15H,4-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyPQJYVXRYWUFHHJ-TZMCWYRMSA-N
MW240.34 g/mol
LogP2.83
Rot. Bonds7

About (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one

(2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one (PubChem CID 102231798) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name(2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one
PubChem CID102231798
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one
SMILESCCCCC[C@H](CCO)[C@@]1(C)OC(C)=CC1=O
InChIInChI=1S/C14H24O3/c1-4-5-6-7-12(8-9-15)14(3)13(16)10-11(2)17-14/h10,12,15H,4-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyPQJYVXRYWUFHHJ-TZMCWYRMSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.83
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 (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one?
The IUPAC name of (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one (CID 102231798) is (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one.
What is the SMILES notation for (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one?
The canonical SMILES for (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one is CCCCC[C@H](CCO)[C@@]1(C)OC(C)=CC1=O.
What is the InChIKey of (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one?
The InChIKey is PQJYVXRYWUFHHJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-6-7-12(8-9-15)14(3)13(16)10-11(2)17-14/h10,12,15H,4-9H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one?
(2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one has a molecular weight of 240.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-1-hydroxyoctan-3-yl]-2,5-dimethylfuran-3-one is sourced from PubChem (CID 102231798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).