(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

C28H35NO3 — CID 167424558

IUPAC(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-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)N1CCCC1)/C=C/C(=O)O
InChIInChI=1S/C28H35NO3/c1-23(13-9-15-25(3)17-19-27(30)29-21-7-8-22-29)11-5-6-12-24(2)14-10-16-26(4)18-20-28(31)32/h5-6,9-20H,7-8,21-22H2,1-4H3,(H,31,32)/b6-5+,13-9+,14-10+,19-17+,20-18+,23-11+,24-12+,25-15+,26-16-
InChIKeyDTMWJLMVNLUXDR-CGFMFANESA-N
MW433.59 g/mol
LogP6.26
Rot. Bonds10

About (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid (PubChem CID 167424558) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid.

Molecular Properties

Compound Name(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
PubChem CID167424558
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-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)N1CCCC1)/C=C/C(=O)O
InChIInChI=1S/C28H35NO3/c1-23(13-9-15-25(3)17-19-27(30)29-21-7-8-22-29)11-5-6-12-24(2)14-10-16-26(4)18-20-28(31)32/h5-6,9-20H,7-8,21-22H2,1-4H3,(H,31,32)/b6-5+,13-9+,14-10+,19-17+,20-18+,23-11+,24-12+,25-15+,26-16-
InChIKeyDTMWJLMVNLUXDR-CGFMFANESA-N
XLogP6.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid with MolForge

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Related Compounds

(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
(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-[4-(methoxymethyl)piperidin-1-yl]-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 170407426
(2E,4Z,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 175795333
(2Z,4E,6Z,8E,10Z,12E,14Z,16Z,18Z)-20-methoxy-4,8,12,16-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 92532880
18-methoxy-4,8,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 163060981
2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate
CID 159561945
1-(azonan-1-yl)but-2-en-1-one
CID 174056806
3-pyrrolidin-1-ylbut-2-enoic acid
CID 54339396
(2E,4E,6Z,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 19609195
(E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 6087836
sodium (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 138319468
4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 3632735

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?
The IUPAC name of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid (CID 167424558) is (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-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)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?
The canonical SMILES for (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-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)N1CCCC1)/C=C/C(=O)O.
What is the InChIKey of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?
The InChIKey is DTMWJLMVNLUXDR-CGFMFANESA-N. The full InChI is InChI=1S/C28H35NO3/c1-23(13-9-15-25(3)17-19-27(30)29-21-7-8-22-29)11-5-6-12-24(2)14-10-16-26(4)18-20-28(31)32/h5-6,9-20H,7-8,21-22H2,1-4H3,(H,31,32)/b6-5+,13-9+,14-10+,19-17+,20-18+,23-11+,24-12+,25-15+,26-16-.
What are the key properties of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?
(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid has a molecular weight of 433.59 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid is sourced from PubChem (CID 167424558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).