2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal

C12H18O — CID 170362856

IUPAC2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal
SMILESCC(C=O)C1CC(C)C2CC=CC12
InChIInChI=1S/C12H18O/c1-8-6-12(9(2)7-13)11-5-3-4-10(8)11/h3,5,7-12H,4,6H2,1-2H3
InChIKeyKIIPPJVMFFUAMJ-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.67
Rot. Bonds2

About 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal

2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal (PubChem CID 170362856) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal.

Molecular Properties

Compound Name2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal
PubChem CID170362856
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal
SMILESCC(C=O)C1CC(C)C2CC=CC12
InChIInChI=1S/C12H18O/c1-8-6-12(9(2)7-13)11-5-3-4-10(8)11/h3,5,7-12H,4,6H2,1-2H3
InChIKeyKIIPPJVMFFUAMJ-UHFFFAOYSA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.67
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 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal?
The IUPAC name of 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal (CID 170362856) is 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal.
What is the SMILES notation for 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal?
The canonical SMILES for 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal is CC(C=O)C1CC(C)C2CC=CC12.
What is the InChIKey of 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal?
The InChIKey is KIIPPJVMFFUAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8-6-12(9(2)7-13)11-5-3-4-10(8)11/h3,5,7-12H,4,6H2,1-2H3.
What are the key properties of 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal?
2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal has a molecular weight of 178.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal is sourced from PubChem (CID 170362856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).