[(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate

C22H42O3 — CID 11957426

IUPAC[(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@H](C)[C@@H]1C
InChIInChI=1S/C22H42O3/c1-5-6-7-8-9-10-11-12-13-14-21(23)24-16-15-18(2)22-20(4)19(3)17-25-22/h18-20,22H,5-17H2,1-4H3/t18-,19-,20-,22-/m0/s1
InChIKeyTWHGDIVTXKNMOZ-XWUOBKMESA-N
MW354.58 g/mol
LogP6.15
Rot. Bonds14

About [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate

[(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate (PubChem CID 11957426) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate.

Molecular Properties

Compound Name[(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate
PubChem CID11957426
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name[(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@H](C)[C@@H]1C
InChIInChI=1S/C22H42O3/c1-5-6-7-8-9-10-11-12-13-14-21(23)24-16-15-18(2)22-20(4)19(3)17-25-22/h18-20,22H,5-17H2,1-4H3/t18-,19-,20-,22-/m0/s1
InChIKeyTWHGDIVTXKNMOZ-XWUOBKMESA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
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 [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate?
The IUPAC name of [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate (CID 11957426) is [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate.
What is the SMILES notation for [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate?
The canonical SMILES for [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate is CCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@H](C)[C@@H]1C.
What is the InChIKey of [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate?
The InChIKey is TWHGDIVTXKNMOZ-XWUOBKMESA-N. The full InChI is InChI=1S/C22H42O3/c1-5-6-7-8-9-10-11-12-13-14-21(23)24-16-15-18(2)22-20(4)19(3)17-25-22/h18-20,22H,5-17H2,1-4H3/t18-,19-,20-,22-/m0/s1.
What are the key properties of [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate?
[(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate has a molecular weight of 354.58 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2S,3S,4R)-3,4-dimethyloxolan-2-yl]butyl] dodecanoate is sourced from PubChem (CID 11957426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).