(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

C29H37NO4 — CID 167424550

IUPAC(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
SMILESCC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)N1CCC(O)CC1)/C=C/C(=O)O
InChIInChI=1S/C29H37NO4/c1-23(9-5-6-10-24(2)12-8-14-26(4)16-18-29(33)34)11-7-13-25(3)15-17-28(32)30-21-19-27(31)20-22-30/h5-18,27,31H,19-22H2,1-4H3,(H,33,34)/b6-5+,11-7+,12-8+,17-15+,18-16+,23-9+,24-10+,25-13+,26-14-
InChIKeyNLQTZWAUAUAVMW-YOLQJLCESA-N
MW463.62 g/mol
LogP5.62
Rot. Bonds10

About (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid (PubChem CID 167424550) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid.

Molecular Properties

Compound Name(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
PubChem CID167424550
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
SMILESCC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)N1CCC(O)CC1)/C=C/C(=O)O
InChIInChI=1S/C29H37NO4/c1-23(9-5-6-10-24(2)12-8-14-26(4)16-18-29(33)34)11-7-13-25(3)15-17-28(32)30-21-19-27(31)20-22-30/h5-18,27,31H,19-22H2,1-4H3,(H,33,34)/b6-5+,11-7+,12-8+,17-15+,18-16+,23-9+,24-10+,25-13+,26-14-
InChIKeyNLQTZWAUAUAVMW-YOLQJLCESA-N
XLogP5.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?
The IUPAC name of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid (CID 167424550) is (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid.
What is the SMILES notation for (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?
The canonical SMILES for (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid is CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)N1CCC(O)CC1)/C=C/C(=O)O.
What is the InChIKey of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?
The InChIKey is NLQTZWAUAUAVMW-YOLQJLCESA-N. The full InChI is InChI=1S/C29H37NO4/c1-23(9-5-6-10-24(2)12-8-14-26(4)16-18-29(33)34)11-7-13-25(3)15-17-28(32)30-21-19-27(31)20-22-30/h5-18,27,31H,19-22H2,1-4H3,(H,33,34)/b6-5+,11-7+,12-8+,17-15+,18-16+,23-9+,24-10+,25-13+,26-14-.
What are the key properties of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?
(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid has a molecular weight of 463.62 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-(4-hydroxypiperidin-1-yl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid is sourced from PubChem (CID 167424550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).