(5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide

C55H88N2O2 — CID 159617979

IUPAC(5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC12CC(C(C)(C)C)(C1)C2.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC12CC(C)(C1)C2
InChIInChI=1S/C29H47NO.C26H41NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)30-29-23-28(24-29,25-29)27(2,3)4;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-26-21-25(2,22-26)23-26/h9-10,12-13,15-16,18-19H,5-8,11,14,17,20-25H2,1-4H3,(H,30,31);7-8,10-11,13-14,16-17H,3-6,9,12,15,18-23H2,1-2H3,(H,27,28)/b10-9-,13-12-,16-15-,19-18-;8-7-,11-10-,14-13-,17-16-
InChIKeyMNNIBHTYJFKAIC-IWUAMJIZSA-N
MW809.32 g/mol
LogP15.41
Rot. Bonds30

About (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide (PubChem CID 159617979) has the molecular formula C55H88N2O2 and a molecular weight of 809.32 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide
PubChem CID159617979
Molecular FormulaC55H88N2O2
Molecular Weight809.32 g/mol
Exact Mass808.68
IUPAC Name(5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC12CC(C(C)(C)C)(C1)C2.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC12CC(C)(C1)C2
InChIInChI=1S/C29H47NO.C26H41NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)30-29-23-28(24-29,25-29)27(2,3)4;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-26-21-25(2,22-26)23-26/h9-10,12-13,15-16,18-19H,5-8,11,14,17,20-25H2,1-4H3,(H,30,31);7-8,10-11,13-14,16-17H,3-6,9,12,15,18-23H2,1-2H3,(H,27,28)/b10-9-,13-12-,16-15-,19-18-;8-7-,11-10-,14-13-,17-16-
InChIKeyMNNIBHTYJFKAIC-IWUAMJIZSA-N
XLogP15.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.32
LogP ≤ 515.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide with MolForge

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Related Compounds

(5Z,8E,11E,14E)-N-cyclopropylicosa-5,8,11,14-tetraenamide
CID 124933455
(5E,8E,11E,14E)-N-cyclopropylicosa-5,8,11,14-tetraenamide
CID 6380021
N-(2-hydroxycyclopropyl)icosa-5,8,11,14-tetraenamide
CID 74822063
N-(2-cyclopropylethyl)icosa-5,8,11,14-tetraenamide
CID 2013
icosa-5,8,11,14-tetraenoic acid;piperazine
CID 173189354
N-(2-chloroethyl)icosa-5,8,11,14-tetraenamide
CID 1977
(5E,8E,11E)-icosa-5,8,11-trienoyl chloride
CID 90092049
methyl (5E,8E,11E,14E)-10,10-dimethylicosa-5,8,11,14-tetraenoate
CID 88722092
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide?
The IUPAC name of (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide (CID 159617979) is (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC12CC(C(C)(C)C)(C1)C2.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC12CC(C)(C1)C2.
What is the InChIKey of (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide?
The InChIKey is MNNIBHTYJFKAIC-IWUAMJIZSA-N. The full InChI is InChI=1S/C29H47NO.C26H41NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)30-29-23-28(24-29,25-29)27(2,3)4;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-26-21-25(2,22-26)23-26/h9-10,12-13,15-16,18-19H,5-8,11,14,17,20-25H2,1-4H3,(H,30,31);7-8,10-11,13-14,16-17H,3-6,9,12,15,18-23H2,1-2H3,(H,27,28)/b10-9-,13-12-,16-15-,19-18-;8-7-,11-10-,14-13-,17-16-.
What are the key properties of (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide?
(5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide has a molecular weight of 809.32 g/mol, XLogP of 15.41, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-N-(3-methyl-1-bicyclo[1.1.1]pentanyl)icosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 159617979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).