4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol

C18H27NO — CID 7567333

IUPAC4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol
SMILESC=CC[C@H]1CC=C[C@@](CC=C)(C(O)(CC=C)CC=C)N1
InChIInChI=1S/C18H27NO/c1-5-10-16-11-9-15-17(19-16,12-6-2)18(20,13-7-3)14-8-4/h5-9,15-16,19-20H,1-4,10-14H2/t16-,17-/m0/s1
InChIKeyAGDLMXLWDBLZLG-IRXDYDNUSA-N
MW273.42 g/mol
LogP3.68
Rot. Bonds9

About 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol

4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol (PubChem CID 7567333) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol
PubChem CID7567333
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol
SMILESC=CC[C@H]1CC=C[C@@](CC=C)(C(O)(CC=C)CC=C)N1
InChIInChI=1S/C18H27NO/c1-5-10-16-11-9-15-17(19-16,12-6-2)18(20,13-7-3)14-8-4/h5-9,15-16,19-20H,1-4,10-14H2/t16-,17-/m0/s1
InChIKeyAGDLMXLWDBLZLG-IRXDYDNUSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol (CID 7567333) is 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol is C=CC[C@H]1CC=C[C@@](CC=C)(C(O)(CC=C)CC=C)N1.
What is the InChIKey of 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol?
The InChIKey is AGDLMXLWDBLZLG-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-10-16-11-9-15-17(19-16,12-6-2)18(20,13-7-3)14-8-4/h5-9,15-16,19-20H,1-4,10-14H2/t16-,17-/m0/s1.
What are the key properties of 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol?
4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol has a molecular weight of 273.42 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-6-yl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 7567333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).