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

C16H22O5 — CID 11098397

IUPAC3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde
SMILESCOCOc1ccc(C=O)c(CC=C(C)C)c1OCOC
InChIInChI=1S/C16H22O5/c1-12(2)5-7-14-13(9-17)6-8-15(20-10-18-3)16(14)21-11-19-4/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyIJWBQPCHOVAABM-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.97
Rot. Bonds9

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

3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 11098397) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

Compound Name3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde
PubChem CID11098397
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde
SMILESCOCOc1ccc(C=O)c(CC=C(C)C)c1OCOC
InChIInChI=1S/C16H22O5/c1-12(2)5-7-14-13(9-17)6-8-15(20-10-18-3)16(14)21-11-19-4/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyIJWBQPCHOVAABM-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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Related Compounds

4-(methoxymethoxy)-3-(3-methylbut-2-enyl)benzaldehyde
CID 14559752
2,4-bis(methoxymethoxy)-3-methylbenzaldehyde
CID 140672878
3,4-bis(methoxymethoxy)-5-(3-methylbut-2-enyl)benzaldehyde
CID 57480623
4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde
CID 123265992
1-[2-methoxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 102394443
6,10,19-tris(methoxymethoxy)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-3,13,16-tricarbaldehyde
CID 102346348
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 86273903
2-[3-chloro-2,6-bis(methoxymethoxy)phenyl]acetaldehyde
CID 146460502
1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene
CID 68976724
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde
CID 78138070
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
3-chloro-2-(methoxymethoxy)-4-methylbenzaldehyde
CID 164895663

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde?
The IUPAC name of 3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde (CID 11098397) is 3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde.
What is the SMILES notation for 3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde?
The canonical SMILES for 3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde is COCOc1ccc(C=O)c(CC=C(C)C)c1OCOC.
What is the InChIKey of 3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde?
The InChIKey is IJWBQPCHOVAABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-12(2)5-7-14-13(9-17)6-8-15(20-10-18-3)16(14)21-11-19-4/h5-6,8-9H,7,10-11H2,1-4H3.
What are the key properties of 3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde?
3,4-bis(methoxymethoxy)-2-(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)-2-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 11098397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).