3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde

C10H12O — CID 144708324

IUPAC3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCC1=CCC(C)=CC(C=O)=C1
InChIInChI=1S/C10H12O/c1-8-3-4-9(2)6-10(5-8)7-11/h3,5-7H,4H2,1-2H3
InChIKeyMKYWHDPIBGMOPJ-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.41
Rot. Bonds1

About 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde

3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 144708324) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID144708324
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCC1=CCC(C)=CC(C=O)=C1
InChIInChI=1S/C10H12O/c1-8-3-4-9(2)6-10(5-8)7-11/h3,5-7H,4H2,1-2H3
InChIKeyMKYWHDPIBGMOPJ-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethylcyclopenta-1,3-diene;zirconium
CID 73422733
1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933
1,4-dimethylcyclohexa-1,4-diene
CID 4589179
1-iodo-3-methylcyclopenta-1,3-diene
CID 145094237
1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene
CID 10889267
sodium;hydride;(3-methylcyclopenta-1,3-dien-1-yl)silane
CID 173341629
1-hydroxy-4-methylcyclohexa-2,4-diene-1,2-dicarbaldehyde
CID 150206567
bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)
CID 160535013
1,5-dimethyl-3-[(4Z,6Z)-6-methylnona-4,6-dien-2-yl]cyclohepta-1,3,5-triene
CID 143472891
2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene
CID 142255845
1-tert-butyl-3-methylcyclopenta-1,3-diene;zirconium(2+);dichloride
CID 159649254
3-methyl-1-propylcyclopenta-1,3-diene
CID 18314972

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde (CID 144708324) is 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde is CC1=CCC(C)=CC(C=O)=C1.
What is the InChIKey of 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is MKYWHDPIBGMOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-8-3-4-9(2)6-10(5-8)7-11/h3,5-7H,4H2,1-2H3.
What are the key properties of 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde?
3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 148.20 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 144708324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).