3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde

C16H20O4 — CID 54849592

IUPAC3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(OC)c1OCC1CCCO1
InChIInChI=1S/C16H20O4/c1-3-5-13-8-12(10-17)9-15(18-2)16(13)20-11-14-6-4-7-19-14/h3,8-10,14H,1,4-7,11H2,2H3
InChIKeyGYVHLHUXURNIKS-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.79
Rot. Bonds7

About 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde

3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde (PubChem CID 54849592) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde
PubChem CID54849592
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(OC)c1OCC1CCCO1
InChIInChI=1S/C16H20O4/c1-3-5-13-8-12(10-17)9-15(18-2)16(13)20-11-14-6-4-7-19-14/h3,8-10,14H,1,4-7,11H2,2H3
InChIKeyGYVHLHUXURNIKS-UHFFFAOYSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
CID 54850191
2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]oxolane
CID 113438848
2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile
CID 882546
2-[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 60904754
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43471574
3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde
CID 93037571
1-[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60906720
3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde
CID 79172323
3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140
2-[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 60905797
N-[[3-methoxy-2-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43591779

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde?
The IUPAC name of 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde (CID 54849592) is 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde.
What is the SMILES notation for 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde?
The canonical SMILES for 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde is C=CCc1cc(C=O)cc(OC)c1OCC1CCCO1.
What is the InChIKey of 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde?
The InChIKey is GYVHLHUXURNIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-5-13-8-12(10-17)9-15(18-2)16(13)20-11-14-6-4-7-19-14/h3,8-10,14H,1,4-7,11H2,2H3.
What are the key properties of 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde?
3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde has a molecular weight of 276.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(oxolan-2-ylmethoxy)-5-prop-2-enylbenzaldehyde is sourced from PubChem (CID 54849592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).