3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane

C13H24O2 — CID 155155900

IUPAC3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane
SMILESC=C[C@H](C)C1CC(CCCCCC)OO1
InChIInChI=1S/C13H24O2/c1-4-6-7-8-9-12-10-13(15-14-12)11(3)5-2/h5,11-13H,2,4,6-10H2,1,3H3/t11-,12?,13?/m0/s1
InChIKeyOTRKAXFTMFPTFD-HIFPTAJRSA-N
MW212.33 g/mol
LogP3.87
Rot. Bonds7

About 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane

3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane (PubChem CID 155155900) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane.

Molecular Properties

Compound Name3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane
PubChem CID155155900
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane
SMILESC=C[C@H](C)C1CC(CCCCCC)OO1
InChIInChI=1S/C13H24O2/c1-4-6-7-8-9-12-10-13(15-14-12)11(3)5-2/h5,11-13H,2,4,6-10H2,1,3H3/t11-,12?,13?/m0/s1
InChIKeyOTRKAXFTMFPTFD-HIFPTAJRSA-N
XLogP3.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.87
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane?
The IUPAC name of 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane (CID 155155900) is 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane.
What is the SMILES notation for 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane?
The canonical SMILES for 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane is C=C[C@H](C)C1CC(CCCCCC)OO1.
What is the InChIKey of 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane?
The InChIKey is OTRKAXFTMFPTFD-HIFPTAJRSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-6-7-8-9-12-10-13(15-14-12)11(3)5-2/h5,11-13H,2,4,6-10H2,1,3H3/t11-,12?,13?/m0/s1.
What are the key properties of 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane?
3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane has a molecular weight of 212.33 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-but-3-en-2-yl]-5-hexyldioxolane is sourced from PubChem (CID 155155900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).