(2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol

C15H23NO2 — CID 166983599

IUPAC(2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol
SMILESC=C/C=C(\C=C/CO)OCN1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C15H23NO2/c1-2-5-15(8-4-9-17)18-12-16-10-13-6-3-7-14(13)11-16/h2,4-5,8,13-14,17H,1,3,6-7,9-12H2/b8-4-,15-5+/t13-,14+
InChIKeyKVCVCPQLNYLKNX-QOUXBPBVSA-N
MW249.35 g/mol
LogP2.31
Rot. Bonds6

About (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol

(2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol (PubChem CID 166983599) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name(2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol
PubChem CID166983599
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol
SMILESC=C/C=C(\C=C/CO)OCN1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C15H23NO2/c1-2-5-15(8-4-9-17)18-12-16-10-13-6-3-7-14(13)11-16/h2,4-5,8,13-14,17H,1,3,6-7,9-12H2/b8-4-,15-5+/t13-,14+
InChIKeyKVCVCPQLNYLKNX-QOUXBPBVSA-N
XLogP2.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.31
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 (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol?
The IUPAC name of (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol (CID 166983599) is (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol.
What is the SMILES notation for (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol?
The canonical SMILES for (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol is C=C/C=C(\C=C/CO)OCN1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol?
The InChIKey is KVCVCPQLNYLKNX-QOUXBPBVSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-5-15(8-4-9-17)18-12-16-10-13-6-3-7-14(13)11-16/h2,4-5,8,13-14,17H,1,3,6-7,9-12H2/b8-4-,15-5+/t13-,14+.
What are the key properties of (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol?
(2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol has a molecular weight of 249.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methoxy]hepta-2,4,6-trien-1-ol is sourced from PubChem (CID 166983599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).