N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide

C36H69NO3 — CID 138225034

IUPACN-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide
SMILESCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35(39)34(33-38)37-36(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40)/b23-21+,31-29+
InChIKeyOBHCZWGQUBXMTC-LLRUVXLESA-N
MW563.95 g/mol
LogP10.12
Rot. Bonds31

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

N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide (PubChem CID 138225034) has the molecular formula C36H69NO3 and a molecular weight of 563.95 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide.

Molecular Properties

Compound NameN-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide
PubChem CID138225034
Molecular FormulaC36H69NO3
Molecular Weight563.95 g/mol
Exact Mass563.53
IUPAC NameN-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide
SMILESCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35(39)34(33-38)37-36(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40)/b23-21+,31-29+
InChIKeyOBHCZWGQUBXMTC-LLRUVXLESA-N
XLogP10.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 510.12
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-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide?
The IUPAC name of N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide (CID 138225034) is N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide.
What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide?
The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide is CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide?
The InChIKey is OBHCZWGQUBXMTC-LLRUVXLESA-N. The full InChI is InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35(39)34(33-38)37-36(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40)/b23-21+,31-29+.
What are the key properties of N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide?
N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide has a molecular weight of 563.95 g/mol, XLogP of 10.12, 31 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-dihydroxyhenicosa-4,8-dien-2-yl]pentadecanamide is sourced from PubChem (CID 138225034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).