N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide

C42H79NO3 — CID 154573440

IUPACN-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide
SMILESCCCCCCCCCCCCC=CC[C@@H](O)[C@H](CO)NC(=O)CC=CCC=CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h28,30,33-36,40-41,44-45H,3-27,29,31-32,37-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1
InChIKeyRGECYMDHIYTCFV-WVILEFPPSA-N
MW646.10 g/mol
LogP12.24
Rot. Bonds36

About N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide

N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide (PubChem CID 154573440) has the molecular formula C42H79NO3 and a molecular weight of 646.10 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide
PubChem CID154573440
Molecular FormulaC42H79NO3
Molecular Weight646.10 g/mol
Exact Mass645.61
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide
SMILESCCCCCCCCCCCCC=CC[C@@H](O)[C@H](CO)NC(=O)CC=CCC=CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h28,30,33-36,40-41,44-45H,3-27,29,31-32,37-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1
InChIKeyRGECYMDHIYTCFV-WVILEFPPSA-N
XLogP12.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.10
LogP ≤ 512.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide
CID 154573065
(21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide
CID 138195812
(21Z,24Z)-N-(1,3-dihydroxyhexadecan-2-yl)tetraconta-21,24-dienamide
CID 138183871
(9Z,12Z)-N-(1,3-dihydroxyoctadecan-2-yl)octadeca-9,12-dienamide
CID 87077382
(21Z,24Z)-N-(1,3-dihydroxynonadecan-2-yl)dotetraconta-21,24-dienamide
CID 138166415
(13Z,16Z)-N-(1,3-dihydroxyoctacosan-2-yl)octacosa-13,16-dienamide
CID 138214219
(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide
CID 138141316
(21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide
CID 138154176
(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide
CID 138187904
(5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide
CID 134733932
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
CID 123297420
(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide
CID 164508610

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide (CID 154573440) is N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide is CCCCCCCCCCCCC=CC[C@@H](O)[C@H](CO)NC(=O)CC=CCC=CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide?
The InChIKey is RGECYMDHIYTCFV-WVILEFPPSA-N. The full InChI is InChI=1S/C42H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h28,30,33-36,40-41,44-45H,3-27,29,31-32,37-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide?
N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide has a molecular weight of 646.10 g/mol, XLogP of 12.24, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide is sourced from PubChem (CID 154573440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).