3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde

C10H12O3 — CID 176654157

IUPAC3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESCC1COC2=C(C=CC(C=O)C2)O1
InChIInChI=1S/C10H12O3/c1-7-6-12-10-4-8(5-11)2-3-9(10)13-7/h2-3,5,7-8H,4,6H2,1H3
InChIKeyVRYYVYVRIJXWCU-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.41
Rot. Bonds1

About 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde

3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (PubChem CID 176654157) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
PubChem CID176654157
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESCC1COC2=C(C=CC(C=O)C2)O1
InChIInChI=1S/C10H12O3/c1-7-6-12-10-4-8(5-11)2-3-9(10)13-7/h2-3,5,7-8H,4,6H2,1H3
InChIKeyVRYYVYVRIJXWCU-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Fluoro-5-methoxy-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 89058206
5-Fluoro-4-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
CID 142220231
1-(5-Fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
CID 156693452
4-Methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 12679832
7-Methyl-2,3,7,8-tetrahydro-1,4-benzodioxine
CID 68083209
5-methyl-3,6-dihydro-2H-1,4-benzodioxine-5-carbaldehyde
CID 87587893
4-Ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
CID 88672005
3-Propoxycyclohexa-2,4-diene-1-carbaldehyde
CID 89146276
4-Butoxy-3,5-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 89605925
2,3,7,8-Tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 90478086
4-Propoxycyclohexa-2,4-diene-1-carbaldehyde
CID 126746942
2-(Hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 142169786

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The IUPAC name of 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (CID 176654157) is 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The canonical SMILES for 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is CC1COC2=C(C=CC(C=O)C2)O1.
What is the InChIKey of 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The InChIKey is VRYYVYVRIJXWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7-6-12-10-4-8(5-11)2-3-9(10)13-7/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde has a molecular weight of 180.20 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 176654157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).