4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde

C10H14O4 — CID 141477321

IUPAC4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(CO)=CCC1(C=O)OC
InChIInChI=1S/C10H14O4/c1-13-9-5-8(6-11)3-4-10(9,7-12)14-2/h3,5,7,11H,4,6H2,1-2H3
InChIKeyDAGHGTZHMJUDNL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.42
Rot. Bonds4

About 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde

4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 141477321) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID141477321
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(CO)=CCC1(C=O)OC
InChIInChI=1S/C10H14O4/c1-13-9-5-8(6-11)3-4-10(9,7-12)14-2/h3,5,7,11H,4,6H2,1-2H3
InChIKeyDAGHGTZHMJUDNL-UHFFFAOYSA-N
XLogP0.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (CID 141477321) is 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is COC1=CC(CO)=CCC1(C=O)OC.
What is the InChIKey of 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is DAGHGTZHMJUDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9-5-8(6-11)3-4-10(9,7-12)14-2/h3,5,7,11H,4,6H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 198.22 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141477321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).