N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide

C44H87NO4 — CID 138140733

IUPACN-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(47)44(49)41(40-46)45-43(48)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h30,32,41-42,44,46-47,49H,3-29,31,33-40H2,1-2H3,(H,45,48)/b32-30+
InChIKeyCZKPRDUOCJJNHL-NHQGMKOOSA-N
MW694.18 g/mol
LogP12.43
Rot. Bonds40

About N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide

N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide (PubChem CID 138140733) has the molecular formula C44H87NO4 and a molecular weight of 694.18 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide
PubChem CID138140733
Molecular FormulaC44H87NO4
Molecular Weight694.18 g/mol
Exact Mass693.66
IUPAC NameN-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(47)44(49)41(40-46)45-43(48)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h30,32,41-42,44,46-47,49H,3-29,31,33-40H2,1-2H3,(H,45,48)/b32-30+
InChIKeyCZKPRDUOCJJNHL-NHQGMKOOSA-N
XLogP12.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 512.43
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-[(E)-1,3,4-trihydroxynonadec-8-en-2-yl]hexatriacontanamide
CID 138310462
N-[(E)-1,3,4-trihydroxyhenicos-8-en-2-yl]tritriacontanamide
CID 138291467
N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]pentacosanamide
CID 138261847
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide
CID 138311240
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
CID 138266125
(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide
CID 138227037
(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
CID 138288194
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
CID 138181626
(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide
CID 138211500
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide
CID 138126219
(Z)-N-[(E)-1,3,4-trihydroxyhexadec-8-en-2-yl]triacont-15-enamide
CID 138143874
(Z)-N-[(E)-1,3,4-trihydroxypentacos-8-en-2-yl]henicos-9-enamide
CID 138121617

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide (CID 138140733) is N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide is CCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide?
The InChIKey is CZKPRDUOCJJNHL-NHQGMKOOSA-N. The full InChI is InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(47)44(49)41(40-46)45-43(48)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h30,32,41-42,44,46-47,49H,3-29,31,33-40H2,1-2H3,(H,45,48)/b32-30+.
What are the key properties of N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide?
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide has a molecular weight of 694.18 g/mol, XLogP of 12.43, 40 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide is sourced from PubChem (CID 138140733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).