N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide

C35H67NO3 — CID 138252223

IUPACN-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide
SMILESCCCCC/C=C/CC/C=C/C(O)C(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/h12,22,28,30,33-34,37-38H,3-11,13-21,23-27,29,31-32H2,1-2H3,(H,36,39)/b22-12+,30-28+
InChIKeyRHNYQFPWOKPMSX-VYQUFTLSSA-N
MW549.93 g/mol
LogP9.73
Rot. Bonds30

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

N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide (PubChem CID 138252223) has the molecular formula C35H67NO3 and a molecular weight of 549.93 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide.

Molecular Properties

Compound NameN-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide
PubChem CID138252223
Molecular FormulaC35H67NO3
Molecular Weight549.93 g/mol
Exact Mass549.51
IUPAC NameN-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide
SMILESCCCCC/C=C/CC/C=C/C(O)C(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/h12,22,28,30,33-34,37-38H,3-11,13-21,23-27,29,31-32H2,1-2H3,(H,36,39)/b22-12+,30-28+
InChIKeyRHNYQFPWOKPMSX-VYQUFTLSSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]hentetracontanamide
CID 164508660
(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide
CID 138282094
(Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide
CID 138206872
(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide
CID 138252038
N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]tetratriacontanamide
CID 138147425
(Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]octacos-13-enamide
CID 138209046
N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide
CID 134766517
(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide
CID 134778990
N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide
CID 138215628
(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide
CID 134741104

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide?
The IUPAC name of N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide (CID 138252223) is N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide.
What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide?
The canonical SMILES for N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide is CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide?
The InChIKey is RHNYQFPWOKPMSX-VYQUFTLSSA-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/h12,22,28,30,33-34,37-38H,3-11,13-21,23-27,29,31-32H2,1-2H3,(H,36,39)/b22-12+,30-28+.
What are the key properties of N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide?
N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-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-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]henicosanamide is sourced from PubChem (CID 138252223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).