1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one

C21H35NO2 — CID 89105313

IUPAC1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one
SMILESC=C/C=C(\C=C/C)CCCC1CCC(=O)N1CC[C@H](O)CCCC
InChIInChI=1S/C21H35NO2/c1-4-7-13-20(23)16-17-22-19(14-15-21(22)24)12-8-11-18(9-5-2)10-6-3/h5-6,9-10,19-20,23H,2,4,7-8,11-17H2,1,3H3/b10-6-,18-9+/t19?,20-/m1/s1
InChIKeyFDRCPFPVVVQNID-FBLCLLKSSA-N
MW333.52 g/mol
LogP4.78
Rot. Bonds12

About 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one

1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one (PubChem CID 89105313) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one
PubChem CID89105313
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one
SMILESC=C/C=C(\C=C/C)CCCC1CCC(=O)N1CC[C@H](O)CCCC
InChIInChI=1S/C21H35NO2/c1-4-7-13-20(23)16-17-22-19(14-15-21(22)24)12-8-11-18(9-5-2)10-6-3/h5-6,9-10,19-20,23H,2,4,7-8,11-17H2,1,3H3/b10-6-,18-9+/t19?,20-/m1/s1
InChIKeyFDRCPFPVVVQNID-FBLCLLKSSA-N
XLogP4.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one (CID 89105313) is 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one is C=C/C=C(\C=C/C)CCCC1CCC(=O)N1CC[C@H](O)CCCC.
What is the InChIKey of 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one?
The InChIKey is FDRCPFPVVVQNID-FBLCLLKSSA-N. The full InChI is InChI=1S/C21H35NO2/c1-4-7-13-20(23)16-17-22-19(14-15-21(22)24)12-8-11-18(9-5-2)10-6-3/h5-6,9-10,19-20,23H,2,4,7-8,11-17H2,1,3H3/b10-6-,18-9+/t19?,20-/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one?
1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one has a molecular weight of 333.52 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one is sourced from PubChem (CID 89105313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).