(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one

C16H28O2S — CID 136502772

IUPAC(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCCCCCCCCCC[C@@]1(C)SC(=O)C(C)=C1O
InChIInChI=1S/C16H28O2S/c1-4-5-6-7-8-9-10-11-12-16(3)14(17)13(2)15(18)19-16/h17H,4-12H2,1-3H3/t16-/m1/s1
InChIKeyDBAHHMIIZICSCD-MRXNPFEDSA-N
MW284.46 g/mol
LogP5.38
Rot. Bonds9

About (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one

(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one (PubChem CID 136502772) has the molecular formula C16H28O2S and a molecular weight of 284.46 g/mol. Its IUPAC name is (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
PubChem CID136502772
Molecular FormulaC16H28O2S
Molecular Weight284.46 g/mol
Exact Mass284.18
IUPAC Name(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCCCCCCCCCC[C@@]1(C)SC(=O)C(C)=C1O
InChIInChI=1S/C16H28O2S/c1-4-5-6-7-8-9-10-11-12-16(3)14(17)13(2)15(18)19-16/h17H,4-12H2,1-3H3/t16-/m1/s1
InChIKeyDBAHHMIIZICSCD-MRXNPFEDSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione
CID 158073082
(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione
CID 135499822
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
2-decyl-2,3,4-trimethyl-5-methylidenethiophene
CID 142075084
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one
CID 11198074
2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one
CID 135964445
(5R)-3,4,5-trimethyl-5-pentylfuran-2-one
CID 102465810
5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
CID 11738801
methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350

Frequently Asked Questions

What is the IUPAC name of (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one?
The IUPAC name of (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one (CID 136502772) is (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one.
What is the SMILES notation for (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one?
The canonical SMILES for (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one is CCCCCCCCCC[C@@]1(C)SC(=O)C(C)=C1O.
What is the InChIKey of (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one?
The InChIKey is DBAHHMIIZICSCD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H28O2S/c1-4-5-6-7-8-9-10-11-12-16(3)14(17)13(2)15(18)19-16/h17H,4-12H2,1-3H3/t16-/m1/s1.
What are the key properties of (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one?
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one has a molecular weight of 284.46 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one is sourced from PubChem (CID 136502772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).