3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal

C12H20O2 — CID 24773155

IUPAC3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal
SMILESC=C[C@@H]1CC[C@H](OC)[C@@]1(C)CCC=O
InChIInChI=1S/C12H20O2/c1-4-10-6-7-11(14-3)12(10,2)8-5-9-13/h4,9-11H,1,5-8H2,2-3H3/t10-,11+,12+/m1/s1
InChIKeyTWPXMKSQBUANRW-WOPDTQHZSA-N
MW196.29 g/mol
LogP2.58
Rot. Bonds5

About 3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal

3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal (PubChem CID 24773155) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal
PubChem CID24773155
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal
SMILESC=C[C@@H]1CC[C@H](OC)[C@@]1(C)CCC=O
InChIInChI=1S/C12H20O2/c1-4-10-6-7-11(14-3)12(10,2)8-5-9-13/h4,9-11H,1,5-8H2,2-3H3/t10-,11+,12+/m1/s1
InChIKeyTWPXMKSQBUANRW-WOPDTQHZSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal?
The IUPAC name of 3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal (CID 24773155) is 3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal.
What is the SMILES notation for 3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal?
The canonical SMILES for 3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal is C=C[C@@H]1CC[C@H](OC)[C@@]1(C)CCC=O.
What is the InChIKey of 3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal?
The InChIKey is TWPXMKSQBUANRW-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-10-6-7-11(14-3)12(10,2)8-5-9-13/h4,9-11H,1,5-8H2,2-3H3/t10-,11+,12+/m1/s1.
What are the key properties of 3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal?
3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal has a molecular weight of 196.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,5S)-2-ethenyl-5-methoxy-1-methylcyclopentyl]propanal is sourced from PubChem (CID 24773155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).