(5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide

C27H47NO2 — CID 5283426

IUPAC(5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide
SMILESCCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](C)O
InChIInChI=1S/C27H47NO2/c1-5-6-7-19-22-27(3,4)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(30)28-24-25(2)29/h8-9,12-15,20,23,25,29H,5-7,10-11,16-19,21-22,24H2,1-4H3,(H,28,30)/b9-8-,14-12-,15-13-,23-20-/t25-/m0/s1
InChIKeyKSNPOSBOLMASTE-ZBPDQRSVSA-N
MW417.68 g/mol
LogP7.05
Rot. Bonds18

About (5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide (PubChem CID 5283426) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide
PubChem CID5283426
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name(5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide
SMILESCCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](C)O
InChIInChI=1S/C27H47NO2/c1-5-6-7-19-22-27(3,4)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(30)28-24-25(2)29/h8-9,12-15,20,23,25,29H,5-7,10-11,16-19,21-22,24H2,1-4H3,(H,28,30)/b9-8-,14-12-,15-13-,23-20-/t25-/m0/s1
InChIKeyKSNPOSBOLMASTE-ZBPDQRSVSA-N
XLogP7.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 57.05
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide?
The IUPAC name of (5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide (CID 5283426) is (5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide is CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](C)O.
What is the InChIKey of (5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide?
The InChIKey is KSNPOSBOLMASTE-ZBPDQRSVSA-N. The full InChI is InChI=1S/C27H47NO2/c1-5-6-7-19-22-27(3,4)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(30)28-24-25(2)29/h8-9,12-15,20,23,25,29H,5-7,10-11,16-19,21-22,24H2,1-4H3,(H,28,30)/b9-8-,14-12-,15-13-,23-20-/t25-/m0/s1.
What are the key properties of (5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide?
(5Z,8Z,11Z,14Z)-N-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide has a molecular weight of 417.68 g/mol, XLogP of 7.05, 18 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-[(2S)-2-hydroxypropyl]-16,16-dimethyldocosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 5283426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).