(3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one

C20H36O2 — CID 11055956

IUPAC(3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one
SMILESC=C[C@@H]1[C@H](CCCCCCCCCCCCC)OC(=O)[C@H]1C
InChIInChI=1S/C20H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-18(5-2)17(3)20(21)22-19/h5,17-19H,2,4,6-16H2,1,3H3/t17-,18-,19-/m0/s1
InChIKeySGYYDTUHWHCGTI-FHWLQOOXSA-N
MW308.51 g/mol
LogP6.05
Rot. Bonds13

About (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one

(3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one (PubChem CID 11055956) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one
PubChem CID11055956
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one
SMILESC=C[C@@H]1[C@H](CCCCCCCCCCCCC)OC(=O)[C@H]1C
InChIInChI=1S/C20H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-18(5-2)17(3)20(21)22-19/h5,17-19H,2,4,6-16H2,1,3H3/t17-,18-,19-/m0/s1
InChIKeySGYYDTUHWHCGTI-FHWLQOOXSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one (CID 11055956) is (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one is C=C[C@@H]1[C@H](CCCCCCCCCCCCC)OC(=O)[C@H]1C.
What is the InChIKey of (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one?
The InChIKey is SGYYDTUHWHCGTI-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-18(5-2)17(3)20(21)22-19/h5,17-19H,2,4,6-16H2,1,3H3/t17-,18-,19-/m0/s1.
What are the key properties of (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one?
(3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one has a molecular weight of 308.51 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-ethenyl-3-methyl-5-tridecyloxolan-2-one is sourced from PubChem (CID 11055956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).