propanal;1,2,3-trimethoxybenzene

C12H18O4 — CID 174975216

IUPACpropanal;1,2,3-trimethoxybenzene
SMILESCCC=O.COc1cccc(OC)c1OC
InChIInChI=1S/C9H12O3.C3H6O/c1-10-7-5-4-6-8(11-2)9(7)12-3;1-2-3-4/h4-6H,1-3H3;3H,2H2,1H3
InChIKeyBJRCIRMVDZLRMY-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds4

About propanal;1,2,3-trimethoxybenzene

propanal;1,2,3-trimethoxybenzene (PubChem CID 174975216) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is propanal;1,2,3-trimethoxybenzene.

Molecular Properties

Compound Namepropanal;1,2,3-trimethoxybenzene
PubChem CID174975216
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namepropanal;1,2,3-trimethoxybenzene
SMILESCCC=O.COc1cccc(OC)c1OC
InChIInChI=1S/C9H12O3.C3H6O/c1-10-7-5-4-6-8(11-2)9(7)12-3;1-2-3-4/h4-6H,1-3H3;3H,2H2,1H3
InChIKeyBJRCIRMVDZLRMY-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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

1,2-dimethoxybenzene;propanal
CID 174258099
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
2-(2,3-dimethoxyphenyl)butanal
CID 24973232
2-[2-(2,3-dimethoxyphenyl)phenyl]acetaldehyde
CID 87722000
(5-methoxynaphthalen-1-yl) formate
CID 11447000
prop-2-enoyl chloride;1,2,3-trimethoxybenzene
CID 175437840
N-[(2,3-dimethoxyphenyl)methyl]-N-ethylethanamine
CID 4658188
(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
CID 19063632
CID 19063632
azanylidyneazanium;1,2,3-trimethoxybenzene;tetrafluoroborate
CID 174894869
phenol;1,2,3-trimethoxybenzene
CID 174871155
3-(2,3-dimethoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79346794

Frequently Asked Questions

What is the IUPAC name of propanal;1,2,3-trimethoxybenzene?
The IUPAC name of propanal;1,2,3-trimethoxybenzene (CID 174975216) is propanal;1,2,3-trimethoxybenzene.
What is the SMILES notation for propanal;1,2,3-trimethoxybenzene?
The canonical SMILES for propanal;1,2,3-trimethoxybenzene is CCC=O.COc1cccc(OC)c1OC.
What is the InChIKey of propanal;1,2,3-trimethoxybenzene?
The InChIKey is BJRCIRMVDZLRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C3H6O/c1-10-7-5-4-6-8(11-2)9(7)12-3;1-2-3-4/h4-6H,1-3H3;3H,2H2,1H3.
What are the key properties of propanal;1,2,3-trimethoxybenzene?
propanal;1,2,3-trimethoxybenzene has a molecular weight of 226.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanal;1,2,3-trimethoxybenzene is sourced from PubChem (CID 174975216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).