(2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one

C13H22O3 — CID 163115504

IUPAC(2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one
SMILESCCCCCCC[C@@H](O)[C@@H]1OC(=O)C=C1C
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-11(14)13-10(2)9-12(15)16-13/h9,11,13-14H,3-8H2,1-2H3/t11-,13-/m1/s1
InChIKeyXULMCPJKMRLAQN-DGCLKSJQSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds7

About (2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one

(2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one (PubChem CID 163115504) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one
PubChem CID163115504
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one
SMILESCCCCCCC[C@@H](O)[C@@H]1OC(=O)C=C1C
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-11(14)13-10(2)9-12(15)16-13/h9,11,13-14H,3-8H2,1-2H3/t11-,13-/m1/s1
InChIKeyXULMCPJKMRLAQN-DGCLKSJQSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
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-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one (CID 163115504) is (2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one is CCCCCCC[C@@H](O)[C@@H]1OC(=O)C=C1C.
What is the InChIKey of (2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one?
The InChIKey is XULMCPJKMRLAQN-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-11(14)13-10(2)9-12(15)16-13/h9,11,13-14H,3-8H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one?
(2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one has a molecular weight of 226.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-hydroxyoctyl]-3-methyl-2H-furan-5-one is sourced from PubChem (CID 163115504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).