2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

C9H12O3 — CID 144849673

IUPAC2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC(OC)=C(C=O)CC1
InChIInChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h5-6H,3-4H2,1-2H3
InChIKeySNMVIYSDTDNGOB-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.41
Rot. Bonds3

About 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 144849673) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID144849673
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC(OC)=C(C=O)CC1
InChIInChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h5-6H,3-4H2,1-2H3
InChIKeySNMVIYSDTDNGOB-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
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

6-Fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde
CID 89260782
4-[5-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde
CID 123562733
5-Fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140580492
5-Fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140580496
2,6-Difluoro-3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 155885423
3-(2-Methylidene-5-oxofuran-3-yl)propanal
CID 11040877
Methyl 2-methoxycyclohexa-1,3-diene-1-carboxylate
CID 12829799
4-Methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 54263815
5-Methoxy-2,4-dimethylbenzene-3-ide-1-carbaldehyde;yttrium
CID 57756015
4-Ethoxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 57772206
2-(2-Methoxy-6-methylbenzene-4-id-1-yl)acetaldehyde;yttrium
CID 58795514
1-[2-(1,4-Dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone
CID 67023123

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (CID 144849673) is 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is COC1=CC(OC)=C(C=O)CC1.
What is the InChIKey of 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is SNMVIYSDTDNGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 144849673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).