(2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one

C24H39NO2 — CID 70586701

IUPAC(2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/C(=O)N1CCCC1)CO
InChIInChI=1S/C24H39NO2/c1-20(2)10-7-11-21(3)12-8-14-23(19-26)15-9-13-22(4)18-24(27)25-16-5-6-17-25/h10,12,15,18,26H,5-9,11,13-14,16-17,19H2,1-4H3/b21-12+,22-18+,23-15-
InChIKeyGOPIKNKIVCDPFU-LIPBWJQISA-N
MW373.58 g/mol
LogP5.73
Rot. Bonds11

About (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one

(2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one (PubChem CID 70586701) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one.

Molecular Properties

Compound Name(2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one
PubChem CID70586701
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name(2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/C(=O)N1CCCC1)CO
InChIInChI=1S/C24H39NO2/c1-20(2)10-7-11-21(3)12-8-14-23(19-26)15-9-13-22(4)18-24(27)25-16-5-6-17-25/h10,12,15,18,26H,5-9,11,13-14,16-17,19H2,1-4H3/b21-12+,22-18+,23-15-
InChIKeyGOPIKNKIVCDPFU-LIPBWJQISA-N
XLogP5.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one?
The IUPAC name of (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one (CID 70586701) is (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one.
What is the SMILES notation for (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one?
The canonical SMILES for (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one is CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/C(=O)N1CCCC1)CO.
What is the InChIKey of (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one?
The InChIKey is GOPIKNKIVCDPFU-LIPBWJQISA-N. The full InChI is InChI=1S/C24H39NO2/c1-20(2)10-7-11-21(3)12-8-14-23(19-26)15-9-13-22(4)18-24(27)25-16-5-6-17-25/h10,12,15,18,26H,5-9,11,13-14,16-17,19H2,1-4H3/b21-12+,22-18+,23-15-.
What are the key properties of (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one?
(2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one has a molecular weight of 373.58 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one is sourced from PubChem (CID 70586701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).