N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide

C28H53NO4 — CID 138151950

IUPACN-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide
SMILESCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCC
InChIInChI=1S/C28H53NO4/c1-3-5-7-9-11-13-15-16-18-20-22-26(31)25(24-30)29-28(33)27(32)23-21-19-17-14-12-10-8-6-4-2/h13,15,20,22,25-27,30-32H,3-12,14,16-19,21,23-24H2,1-2H3,(H,29,33)/b15-13+,22-20+
InChIKeyFHSPWWAGHSVHBS-OSVJMXPLSA-N
MW467.74 g/mol
LogP5.97
Rot. Bonds23

About N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide

N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide (PubChem CID 138151950) has the molecular formula C28H53NO4 and a molecular weight of 467.74 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide.

Molecular Properties

Compound NameN-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide
PubChem CID138151950
Molecular FormulaC28H53NO4
Molecular Weight467.74 g/mol
Exact Mass467.40
IUPAC NameN-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide
SMILESCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCC
InChIInChI=1S/C28H53NO4/c1-3-5-7-9-11-13-15-16-18-20-22-26(31)25(24-30)29-28(33)27(32)23-21-19-17-14-12-10-8-6-4-2/h13,15,20,22,25-27,30-32H,3-12,14,16-19,21,23-24H2,1-2H3,(H,29,33)/b15-13+,22-20+
InChIKeyFHSPWWAGHSVHBS-OSVJMXPLSA-N
XLogP5.97
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide
CID 138182610
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide
CID 138293629
N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide
CID 138121300
N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide
CID 138217800
(Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide
CID 138144588
N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide
CID 138280878
N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide
CID 138268708
(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide
CID 138151787
N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide
CID 138191293
N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide
CID 138121721
(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetracos-11-enamide
CID 138240888
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide
CID 138316483

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide?
The IUPAC name of N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide (CID 138151950) is N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide.
What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide?
The canonical SMILES for N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide is CCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide?
The InChIKey is FHSPWWAGHSVHBS-OSVJMXPLSA-N. The full InChI is InChI=1S/C28H53NO4/c1-3-5-7-9-11-13-15-16-18-20-22-26(31)25(24-30)29-28(33)27(32)23-21-19-17-14-12-10-8-6-4-2/h13,15,20,22,25-27,30-32H,3-12,14,16-19,21,23-24H2,1-2H3,(H,29,33)/b15-13+,22-20+.
What are the key properties of N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide?
N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide has a molecular weight of 467.74 g/mol, XLogP of 5.97, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide is sourced from PubChem (CID 138151950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).