2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal

C12H20O — CID 166790842

IUPAC2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal
SMILESCCC[C@@H]1CC=C(CC(C)C=O)C1
InChIInChI=1S/C12H20O/c1-3-4-11-5-6-12(8-11)7-10(2)9-13/h6,9-11H,3-5,7-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyNDBIAFDDAZADHC-RRKGBCIJSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds5

About 2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal

2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal (PubChem CID 166790842) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal.

Molecular Properties

Compound Name2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal
PubChem CID166790842
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal
SMILESCCC[C@@H]1CC=C(CC(C)C=O)C1
InChIInChI=1S/C12H20O/c1-3-4-11-5-6-12(8-11)7-10(2)9-13/h6,9-11H,3-5,7-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyNDBIAFDDAZADHC-RRKGBCIJSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
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-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal?
The IUPAC name of 2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal (CID 166790842) is 2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal.
What is the SMILES notation for 2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal?
The canonical SMILES for 2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal is CCC[C@@H]1CC=C(CC(C)C=O)C1.
What is the InChIKey of 2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal?
The InChIKey is NDBIAFDDAZADHC-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H20O/c1-3-4-11-5-6-12(8-11)7-10(2)9-13/h6,9-11H,3-5,7-8H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of 2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal?
2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal has a molecular weight of 180.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal is sourced from PubChem (CID 166790842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).