3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine

C18H29NO2 — CID 142074442

IUPAC3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine
SMILESCO/C(C)=C/C=C(\C=C\OC1CCCC1)C1CNCC1C
InChIInChI=1S/C18H29NO2/c1-14-12-19-13-18(14)16(9-8-15(2)20-3)10-11-21-17-6-4-5-7-17/h8-11,14,17-19H,4-7,12-13H2,1-3H3/b11-10+,15-8+,16-9+
InChIKeyKHJJBTWUOHDISU-SMSYMNKSSA-N
MW291.44 g/mol
LogP3.79
Rot. Bonds6

About 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine

3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine (PubChem CID 142074442) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine.

Molecular Properties

Compound Name3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine
PubChem CID142074442
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine
SMILESCO/C(C)=C/C=C(\C=C\OC1CCCC1)C1CNCC1C
InChIInChI=1S/C18H29NO2/c1-14-12-19-13-18(14)16(9-8-15(2)20-3)10-11-21-17-6-4-5-7-17/h8-11,14,17-19H,4-7,12-13H2,1-3H3/b11-10+,15-8+,16-9+
InChIKeyKHJJBTWUOHDISU-SMSYMNKSSA-N
XLogP3.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine?
The IUPAC name of 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine (CID 142074442) is 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine.
What is the SMILES notation for 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine?
The canonical SMILES for 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine is CO/C(C)=C/C=C(\C=C\OC1CCCC1)C1CNCC1C.
What is the InChIKey of 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine?
The InChIKey is KHJJBTWUOHDISU-SMSYMNKSSA-N. The full InChI is InChI=1S/C18H29NO2/c1-14-12-19-13-18(14)16(9-8-15(2)20-3)10-11-21-17-6-4-5-7-17/h8-11,14,17-19H,4-7,12-13H2,1-3H3/b11-10+,15-8+,16-9+.
What are the key properties of 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine?
3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine has a molecular weight of 291.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z,5E)-1-cyclopentyloxy-6-methoxyhepta-1,3,5-trien-3-yl]-4-methylpyrrolidine is sourced from PubChem (CID 142074442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).