1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde

C10H14O3 — CID 140580497

IUPAC1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)(OC)CC(C)=C1
InChIInChI=1S/C10H14O3/c1-8-4-9(12-2)6-10(5-8,7-11)13-3/h4,6-7H,5H2,1-3H3
InChIKeyQNVXXUGUULIXGG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds3

About 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde

1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 140580497) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID140580497
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)(OC)CC(C)=C1
InChIInChI=1S/C10H14O3/c1-8-4-9(12-2)6-10(5-8,7-11)13-3/h4,6-7H,5H2,1-3H3
InChIKeyQNVXXUGUULIXGG-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
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

1,3,5-Trimethoxybenzaldehyde
CID 18702169
p-Dimethoxybenzaldehyde
CID 20571334
Metadimethoxybenzaldehyd
CID 129721822
1,4-Dipropoxybenzaldehyde
CID 20571333
1,4-Diisopropoxybenzaldehyde
CID 20571336
2,5-Bis(prop-1-enyl)-3,4-dihydropyran-2-carbaldehyde
CID 57025588
3,5-Dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 87389323
1,4-Dipentoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88337669
1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88338883
1,4-Diethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88339028
2-[2,6-Dimethyl-6-(4-methylpent-3-enyl)pyran-3-yl]acetaldehyde
CID 89853012
1,2-Dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 140580503

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 140580497) is 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde is COC1=CC(C=O)(OC)CC(C)=C1.
What is the InChIKey of 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is QNVXXUGUULIXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-8-4-9(12-2)6-10(5-8,7-11)13-3/h4,6-7H,5H2,1-3H3.
What are the key properties of 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 140580497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).