N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide

C44H83NO3 — CID 138253434

IUPACN-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide
SMILESCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h10,12,29,31,37,39,42-43,46-47H,3-9,11,13-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b12-10+,31-29+,39-37+
InChIKeyRLIJBQNRGUOFKE-JYRPLJDLSA-N
MW674.15 g/mol
LogP13.02
Rot. Bonds38

About N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide

N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide (PubChem CID 138253434) has the molecular formula C44H83NO3 and a molecular weight of 674.15 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide.

Molecular Properties

Compound NameN-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide
PubChem CID138253434
Molecular FormulaC44H83NO3
Molecular Weight674.15 g/mol
Exact Mass673.64
IUPAC NameN-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide
SMILESCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h10,12,29,31,37,39,42-43,46-47H,3-9,11,13-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b12-10+,31-29+,39-37+
InChIKeyRLIJBQNRGUOFKE-JYRPLJDLSA-N
XLogP13.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.15
LogP ≤ 513.02
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-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide
CID 138292282
N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetradecanamide
CID 138159066
N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tridecanamide
CID 138167720
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide
CID 138284819
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide
CID 138222543
N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide
CID 138118934
N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide
CID 138316534
(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]docos-13-enamide
CID 134773875
(Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]nonacos-14-enamide
CID 138257141
(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide
CID 138286215
N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]pentadecanamide
CID 138193133
N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide
CID 138175172

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide?
The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide (CID 138253434) is N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide.
What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide?
The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide?
The InChIKey is RLIJBQNRGUOFKE-JYRPLJDLSA-N. The full InChI is InChI=1S/C44H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h10,12,29,31,37,39,42-43,46-47H,3-9,11,13-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b12-10+,31-29+,39-37+.
What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide?
N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide has a molecular weight of 674.15 g/mol, XLogP of 13.02, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]heptacosanamide is sourced from PubChem (CID 138253434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).