3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal

C14H24O2 — CID 155222358

IUPAC3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal
SMILESC=C1CC(CCC=O)O[C@H]1CCC(C)(C)C
InChIInChI=1S/C14H24O2/c1-11-10-12(6-5-9-15)16-13(11)7-8-14(2,3)4/h9,12-13H,1,5-8,10H2,2-4H3/t12?,13-/m0/s1
InChIKeyCMNFQMFRGIYDNA-ABLWVSNPSA-N
MW224.34 g/mol
LogP3.51
Rot. Bonds5

About 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal

3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal (PubChem CID 155222358) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal
PubChem CID155222358
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal
SMILESC=C1CC(CCC=O)O[C@H]1CCC(C)(C)C
InChIInChI=1S/C14H24O2/c1-11-10-12(6-5-9-15)16-13(11)7-8-14(2,3)4/h9,12-13H,1,5-8,10H2,2-4H3/t12?,13-/m0/s1
InChIKeyCMNFQMFRGIYDNA-ABLWVSNPSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal?
The IUPAC name of 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal (CID 155222358) is 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal.
What is the SMILES notation for 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal?
The canonical SMILES for 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal is C=C1CC(CCC=O)O[C@H]1CCC(C)(C)C.
What is the InChIKey of 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal?
The InChIKey is CMNFQMFRGIYDNA-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H24O2/c1-11-10-12(6-5-9-15)16-13(11)7-8-14(2,3)4/h9,12-13H,1,5-8,10H2,2-4H3/t12?,13-/m0/s1.
What are the key properties of 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal?
3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal has a molecular weight of 224.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 155222358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).