ethane;2,4,5-trimethoxybenzaldehyde

C12H18O4 — CID 144606441

IUPACethane;2,4,5-trimethoxybenzaldehyde
SMILESCC.COc1cc(OC)c(OC)cc1C=O
InChIInChI=1S/C10H12O4.C2H6/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11;1-2/h4-6H,1-3H3;1-2H3
InChIKeyMJBCVZHDPUUXLL-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.55
Rot. Bonds4

About ethane;2,4,5-trimethoxybenzaldehyde

ethane;2,4,5-trimethoxybenzaldehyde (PubChem CID 144606441) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethane;2,4,5-trimethoxybenzaldehyde.

Molecular Properties

Compound Nameethane;2,4,5-trimethoxybenzaldehyde
PubChem CID144606441
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethane;2,4,5-trimethoxybenzaldehyde
SMILESCC.COc1cc(OC)c(OC)cc1C=O
InChIInChI=1S/C10H12O4.C2H6/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11;1-2/h4-6H,1-3H3;1-2H3
InChIKeyMJBCVZHDPUUXLL-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

2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
2,5-dimethoxy-4-propoxybenzaldehyde
CID 614240
6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
CID 164843046
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
4-(fluoromethyl)-2,5-dimethoxybenzaldehyde
CID 84668094
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007
5-ethynyl-2,4-dimethoxybenzaldehyde
CID 102448041
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
5-iodo-2-methoxy-4-methylbenzaldehyde
CID 130739044
4-fluoro-2-methoxy-5-methylbenzaldehyde
CID 54566251
4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde
CID 134869051

Frequently Asked Questions

What is the IUPAC name of ethane;2,4,5-trimethoxybenzaldehyde?
The IUPAC name of ethane;2,4,5-trimethoxybenzaldehyde (CID 144606441) is ethane;2,4,5-trimethoxybenzaldehyde.
What is the SMILES notation for ethane;2,4,5-trimethoxybenzaldehyde?
The canonical SMILES for ethane;2,4,5-trimethoxybenzaldehyde is CC.COc1cc(OC)c(OC)cc1C=O.
What is the InChIKey of ethane;2,4,5-trimethoxybenzaldehyde?
The InChIKey is MJBCVZHDPUUXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C2H6/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of ethane;2,4,5-trimethoxybenzaldehyde?
ethane;2,4,5-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;2,4,5-trimethoxybenzaldehyde is sourced from PubChem (CID 144606441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).