3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde

C16H22O5 — CID 57480623

IUPAC3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde
SMILESCOCOc1cc(C=O)cc(CC=C(C)C)c1OCOC
InChIInChI=1S/C16H22O5/c1-12(2)5-6-14-7-13(9-17)8-15(20-10-18-3)16(14)21-11-19-4/h5,7-9H,6,10-11H2,1-4H3
InChIKeyYVBJWSGGJQJYSS-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.97
Rot. Bonds9

About 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde

3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 57480623) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

Compound Name3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde
PubChem CID57480623
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde
SMILESCOCOc1cc(C=O)cc(CC=C(C)C)c1OCOC
InChIInChI=1S/C16H22O5/c1-12(2)5-6-14-7-13(9-17)8-15(20-10-18-3)16(14)21-11-19-4/h5,7-9H,6,10-11H2,1-4H3
InChIKeyYVBJWSGGJQJYSS-UHFFFAOYSA-N
XLogP2.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde?
The IUPAC name of 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde (CID 57480623) is 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde.
What is the SMILES notation for 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde?
The canonical SMILES for 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde is COCOc1cc(C=O)cc(CC=C(C)C)c1OCOC.
What is the InChIKey of 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde?
The InChIKey is YVBJWSGGJQJYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-12(2)5-6-14-7-13(9-17)8-15(20-10-18-3)16(14)21-11-19-4/h5,7-9H,6,10-11H2,1-4H3.
What are the key properties of 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde?
3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde has a molecular weight of 294.35 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 57480623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).