3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal

C11H14O — CID 89130619

IUPAC3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal
SMILESCC1=C(CCC=O)C2CC23CC13
InChIInChI=1S/C11H14O/c1-7-8(3-2-4-12)10-6-11(10)5-9(7)11/h4,9-10H,2-3,5-6H2,1H3
InChIKeyORRLWAIHMDQIMG-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.32
Rot. Bonds3

About 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal

3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal (PubChem CID 89130619) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal.

Molecular Properties

Compound Name3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal
PubChem CID89130619
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal
SMILESCC1=C(CCC=O)C2CC23CC13
InChIInChI=1S/C11H14O/c1-7-8(3-2-4-12)10-6-11(10)5-9(7)11/h4,9-10H,2-3,5-6H2,1H3
InChIKeyORRLWAIHMDQIMG-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.32
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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Related Compounds

2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde
CID 171787083
3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842
3-[4-(1-methylcyclopropyl)phenyl]propanal
CID 168907781
3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal
CID 117363267
4-(4-methylphenyl)butanal
CID 12719282
2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde
CID 10888770
3-(2,6-dimethylphenyl)propanal
CID 73014071
5-(1-adamantyl)-5-methoxypentanal
CID 87667584
3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
CID 162830511
3-(1-methylcyclopropyl)propanal
CID 22421116
3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde
CID 141478273
2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde
CID 101399520

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal?
The IUPAC name of 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal (CID 89130619) is 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal.
What is the SMILES notation for 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal?
The canonical SMILES for 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal is CC1=C(CCC=O)C2CC23CC13.
What is the InChIKey of 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal?
The InChIKey is ORRLWAIHMDQIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-7-8(3-2-4-12)10-6-11(10)5-9(7)11/h4,9-10H,2-3,5-6H2,1H3.
What are the key properties of 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal?
3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal has a molecular weight of 162.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal is sourced from PubChem (CID 89130619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).