(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

C31H41NO4 — CID 170407426

IUPAC(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
SMILESCOCC1CCN(C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C(=O)O)CC1
InChIInChI=1S/C31H41NO4/c1-25(10-6-7-11-26(2)13-9-15-28(4)17-19-31(34)35)12-8-14-27(3)16-18-30(33)32-22-20-29(21-23-32)24-36-5/h6-19,29H,20-24H2,1-5H3,(H,34,35)/b7-6+,12-8+,13-9+,18-16+,19-17+,25-10+,26-11+,27-14+,28-15-
InChIKeyWUAQYKUVJSVBMW-PXAFZDJESA-N
MW491.67 g/mol
LogP6.52
Rot. Bonds12

About (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

(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 (PubChem CID 170407426) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170407426
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name(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
SMILESCOCC1CCN(C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C(=O)O)CC1
InChIInChI=1S/C31H41NO4/c1-25(10-6-7-11-26(2)13-9-15-28(4)17-19-31(34)35)12-8-14-27(3)16-18-30(33)32-22-20-29(21-23-32)24-36-5/h6-19,29H,20-24H2,1-5H3,(H,34,35)/b7-6+,12-8+,13-9+,18-16+,19-17+,25-10+,26-11+,27-14+,28-15-
InChIKeyWUAQYKUVJSVBMW-PXAFZDJESA-N
XLogP6.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.52
H-Bond Donors ≤ 51
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-(methoxymethyl)piperidin-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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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
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
(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
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid
CID 76997434
(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
(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129494693
(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54875428
18-methoxy-4,8,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 163060981
(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 75407941
5-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 63978254
(E)-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 82695812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC1CCN(C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C(=O)O)CC1.
What is the InChIKey of (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?
The InChIKey is WUAQYKUVJSVBMW-PXAFZDJESA-N. The full InChI is InChI=1S/C31H41NO4/c1-25(10-6-7-11-26(2)13-9-15-28(4)17-19-31(34)35)12-8-14-27(3)16-18-30(33)32-22-20-29(21-23-32)24-36-5/h6-19,29H,20-24H2,1-5H3,(H,34,35)/b7-6+,12-8+,13-9+,18-16+,19-17+,25-10+,26-11+,27-14+,28-15-.
What are the key properties of (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?
(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 has a molecular weight of 491.67 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 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-(methoxymethyl)piperidin-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 170407426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).