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

C10H14O — CID 87516432

IUPAC2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C)C(C)=C(C=O)CC1
InChIInChI=1S/C10H14O/c1-7-4-5-10(6-11)9(3)8(7)2/h6H,4-5H2,1-3H3
InChIKeyTYQBXRJGRHSMPZ-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.63
Rot. Bonds1

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

2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 87516432) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID87516432
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C)C(C)=C(C=O)CC1
InChIInChI=1S/C10H14O/c1-7-4-5-10(6-11)9(3)8(7)2/h6H,4-5H2,1-3H3
InChIKeyTYQBXRJGRHSMPZ-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde (CID 87516432) is 2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde is CC1=C(C)C(C)=C(C=O)CC1.
What is the InChIKey of 2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is TYQBXRJGRHSMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-7-4-5-10(6-11)9(3)8(7)2/h6H,4-5H2,1-3H3.
What are the key properties of 2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde?
2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 150.22 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 87516432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).