3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one

C12H20O3 — CID 162850357

IUPAC3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one
SMILESCC[C@H](O)CCCCC1=C(C)C(=O)OC1
InChIInChI=1S/C12H20O3/c1-3-11(13)7-5-4-6-10-8-15-12(14)9(10)2/h11,13H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyRRJPBACYMZWMBB-NSHDSACASA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds6

About 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one

3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one (PubChem CID 162850357) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one
PubChem CID162850357
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one
SMILESCC[C@H](O)CCCCC1=C(C)C(=O)OC1
InChIInChI=1S/C12H20O3/c1-3-11(13)7-5-4-6-10-8-15-12(14)9(10)2/h11,13H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyRRJPBACYMZWMBB-NSHDSACASA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
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 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one?
The IUPAC name of 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one (CID 162850357) is 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one is CC[C@H](O)CCCCC1=C(C)C(=O)OC1.
What is the InChIKey of 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one?
The InChIKey is RRJPBACYMZWMBB-NSHDSACASA-N. The full InChI is InChI=1S/C12H20O3/c1-3-11(13)7-5-4-6-10-8-15-12(14)9(10)2/h11,13H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one?
3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 162850357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).