N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide

C30H57NO3 — CID 134720796

IUPACN-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide
SMILESCCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H57NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h7,9,23,25,28-29,32-33H,3-6,8,10-22,24,26-27H2,1-2H3,(H,31,34)/b9-7+,25-23+/t28-,29+/m0/s1
InChIKeyBFVAGFLLMZEZFC-XASJXKDTSA-N
MW479.79 g/mol
LogP7.78
Rot. Bonds25

About N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide

N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide (PubChem CID 134720796) has the molecular formula C30H57NO3 and a molecular weight of 479.79 g/mol. Its IUPAC name is N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide
PubChem CID134720796
Molecular FormulaC30H57NO3
Molecular Weight479.79 g/mol
Exact Mass479.43
IUPAC NameN-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide
SMILESCCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H57NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h7,9,23,25,28-29,32-33H,3-6,8,10-22,24,26-27H2,1-2H3,(H,31,34)/b9-7+,25-23+/t28-,29+/m0/s1
InChIKeyBFVAGFLLMZEZFC-XASJXKDTSA-N
XLogP7.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.79
LogP ≤ 57.78
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

(E)-N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]icos-11-enamide
CID 134764203
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide
CID 138131100
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
CID 134760225
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadec-9-enamide
CID 138232599
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
CID 138299222
(E)-N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]heptadec-9-enamide
CID 134760738
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138252214
(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide
CID 138249187
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide
CID 134743621
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide
CID 138134010
(Z)-N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide
CID 171405912
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide
CID 138133966

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide?
The IUPAC name of N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide (CID 134720796) is N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide.
What is the SMILES notation for N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide?
The canonical SMILES for N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide is CCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide?
The InChIKey is BFVAGFLLMZEZFC-XASJXKDTSA-N. The full InChI is InChI=1S/C30H57NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h7,9,23,25,28-29,32-33H,3-6,8,10-22,24,26-27H2,1-2H3,(H,31,34)/b9-7+,25-23+/t28-,29+/m0/s1.
What are the key properties of N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide?
N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide has a molecular weight of 479.79 g/mol, XLogP of 7.78, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide is sourced from PubChem (CID 134720796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).