3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal

C11H18O3 — CID 123495565

IUPAC3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal
SMILESC=C1CC(CCCO)OC1CCC=O
InChIInChI=1S/C11H18O3/c1-9-8-10(4-2-6-12)14-11(9)5-3-7-13/h7,10-12H,1-6,8H2
InChIKeyHFENCIGUKIAHLV-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.45
Rot. Bonds6

About 3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal

3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal (PubChem CID 123495565) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal
PubChem CID123495565
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal
SMILESC=C1CC(CCCO)OC1CCC=O
InChIInChI=1S/C11H18O3/c1-9-8-10(4-2-6-12)14-11(9)5-3-7-13/h7,10-12H,1-6,8H2
InChIKeyHFENCIGUKIAHLV-UHFFFAOYSA-N
XLogP1.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal?
The IUPAC name of 3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal (CID 123495565) is 3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal.
What is the SMILES notation for 3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal?
The canonical SMILES for 3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal is C=C1CC(CCCO)OC1CCC=O.
What is the InChIKey of 3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal?
The InChIKey is HFENCIGUKIAHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9-8-10(4-2-6-12)14-11(9)5-3-7-13/h7,10-12H,1-6,8H2.
What are the key properties of 3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal?
3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal has a molecular weight of 198.26 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 123495565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).