N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide

C35H67NO3 — CID 134739056

IUPACN-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide
SMILESCCCCCCC/C=C/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-12-10-8-6-4-2/h24,26,28,30,33-34,37-38H,3-23,25,27,29,31-32H2,1-2H3,(H,36,39)/b26-24+,30-28+/t33-,34+/m0/s1
InChIKeyIQPSQJIPAPXEIW-QYQZFFDRSA-N
MW549.93 g/mol
LogP9.73
Rot. Bonds30

About N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide

N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide (PubChem CID 134739056) has the molecular formula C35H67NO3 and a molecular weight of 549.93 g/mol. Its IUPAC name is N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide.

Molecular Properties

Compound NameN-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide
PubChem CID134739056
Molecular FormulaC35H67NO3
Molecular Weight549.93 g/mol
Exact Mass549.51
IUPAC NameN-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide
SMILESCCCCCCC/C=C/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-12-10-8-6-4-2/h24,26,28,30,33-34,37-38H,3-23,25,27,29,31-32H2,1-2H3,(H,36,39)/b26-24+,30-28+/t33-,34+/m0/s1
InChIKeyIQPSQJIPAPXEIW-QYQZFFDRSA-N
XLogP9.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,4E,6E)-1,3-dihydroxypentadeca-4,6-dien-2-yl]nonadecanamide
CID 134733389
(14Z,16Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]docosa-14,16-dienamide
CID 138307235
(14Z,16Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]docosa-14,16-dienamide
CID 138303655
(5E,8E,11E,14E)-N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]tetracosa-5,8,11,14-tetraenamide
CID 134784927
(14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide
CID 138249412
(14Z,16Z)-N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]docosa-14,16-dienamide
CID 138154636
(10Z,12Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]octadeca-10,12-dienamide
CID 138215073
(10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide
CID 138315399
N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide
CID 138226791
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide?
The IUPAC name of N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide (CID 134739056) is N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide.
What is the SMILES notation for N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide?
The canonical SMILES for N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide is CCCCCCC/C=C/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide?
The InChIKey is IQPSQJIPAPXEIW-QYQZFFDRSA-N. The full InChI is InChI=1S/C35H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-12-10-8-6-4-2/h24,26,28,30,33-34,37-38H,3-23,25,27,29,31-32H2,1-2H3,(H,36,39)/b26-24+,30-28+/t33-,34+/m0/s1.
What are the key properties of N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide?
N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide has a molecular weight of 549.93 g/mol, XLogP of 9.73, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide is sourced from PubChem (CID 134739056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).