3-(1,4-dimethylcyclohex-3-en-1-yl)propanal

C11H18O — CID 156870344

IUPAC3-(1,4-dimethylcyclohex-3-en-1-yl)propanal
SMILESCC1=CCC(C)(CCC=O)CC1
InChIInChI=1S/C11H18O/c1-10-4-7-11(2,8-5-10)6-3-9-12/h4,9H,3,5-8H2,1-2H3
InChIKeyZTQWCPUPMUQVMJ-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.10
Rot. Bonds3

About 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal

3-(1,4-dimethylcyclohex-3-en-1-yl)propanal (PubChem CID 156870344) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal.

Molecular Properties

Compound Name3-(1,4-dimethylcyclohex-3-en-1-yl)propanal
PubChem CID156870344
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-(1,4-dimethylcyclohex-3-en-1-yl)propanal
SMILESCC1=CCC(C)(CCC=O)CC1
InChIInChI=1S/C11H18O/c1-10-4-7-11(2,8-5-10)6-3-9-12/h4,9H,3,5-8H2,1-2H3
InChIKeyZTQWCPUPMUQVMJ-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal?
The IUPAC name of 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal (CID 156870344) is 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal.
What is the SMILES notation for 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal?
The canonical SMILES for 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal is CC1=CCC(C)(CCC=O)CC1.
What is the InChIKey of 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal?
The InChIKey is ZTQWCPUPMUQVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-10-4-7-11(2,8-5-10)6-3-9-12/h4,9H,3,5-8H2,1-2H3.
What are the key properties of 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal?
3-(1,4-dimethylcyclohex-3-en-1-yl)propanal has a molecular weight of 166.26 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylcyclohex-3-en-1-yl)propanal is sourced from PubChem (CID 156870344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).