ethane;3,4,5-trimethoxybenzaldehyde

C12H18O4 — CID 143400832

IUPACethane;3,4,5-trimethoxybenzaldehyde
SMILESCC.COc1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C10H12O4.C2H6/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3;1-2/h4-6H,1-3H3;1-2H3
InChIKeyRNWZCUJJWRIFSV-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.55
Rot. Bonds4

About ethane;3,4,5-trimethoxybenzaldehyde

ethane;3,4,5-trimethoxybenzaldehyde (PubChem CID 143400832) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethane;3,4,5-trimethoxybenzaldehyde.

Molecular Properties

Compound Nameethane;3,4,5-trimethoxybenzaldehyde
PubChem CID143400832
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethane;3,4,5-trimethoxybenzaldehyde
SMILESCC.COc1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C10H12O4.C2H6/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3;1-2/h4-6H,1-3H3;1-2H3
InChIKeyRNWZCUJJWRIFSV-UHFFFAOYSA-N
XLogP2.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
3,4-dimethoxy-5-(methoxymethyl)benzaldehyde
CID 117275838
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 15410462
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4,5-dimethoxybenzaldehyde
CID 87631522
3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde
CID 169454316
4-[[4-[(4-formyl-2,6-dimethoxyphenoxy)methyl]-2,5-dimethoxyphenyl]methoxy]-3,5-dimethoxybenzaldehyde
CID 21037530
4-but-3-en-2-yloxy-3,5-dimethoxybenzaldehyde
CID 148626263
3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid
CID 10711213
3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 171861146
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184

Frequently Asked Questions

What is the IUPAC name of ethane;3,4,5-trimethoxybenzaldehyde?
The IUPAC name of ethane;3,4,5-trimethoxybenzaldehyde (CID 143400832) is ethane;3,4,5-trimethoxybenzaldehyde.
What is the SMILES notation for ethane;3,4,5-trimethoxybenzaldehyde?
The canonical SMILES for ethane;3,4,5-trimethoxybenzaldehyde is CC.COc1cc(C=O)cc(OC)c1OC.
What is the InChIKey of ethane;3,4,5-trimethoxybenzaldehyde?
The InChIKey is RNWZCUJJWRIFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C2H6/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of ethane;3,4,5-trimethoxybenzaldehyde?
ethane;3,4,5-trimethoxybenzaldehyde has a molecular weight of 226.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,4,5-trimethoxybenzaldehyde is sourced from PubChem (CID 143400832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).