4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide

C31H53NO2 — CID 164614882

IUPAC4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(CCCCCCC)cc1
InChIInChI=1S/C31H53NO2/c1-4-6-8-10-11-12-13-14-15-16-18-20-22-30(33)27(3)32-31(34)29-25-23-28(24-26-29)21-19-17-9-7-5-2/h20,22-27,30,33H,4-19,21H2,1-3H3,(H,32,34)/b22-20+/t27-,30-/m1/s1
InChIKeyIAAXYWPJHOANQE-WEHDIPTCSA-N
MW471.77 g/mol
LogP8.55
Rot. Bonds21

About 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide

4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide (PubChem CID 164614882) has the molecular formula C31H53NO2 and a molecular weight of 471.77 g/mol. Its IUPAC name is 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide.

Molecular Properties

Compound Name4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide
PubChem CID164614882
Molecular FormulaC31H53NO2
Molecular Weight471.77 g/mol
Exact Mass471.41
IUPAC Name4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(CCCCCCC)cc1
InChIInChI=1S/C31H53NO2/c1-4-6-8-10-11-12-13-14-15-16-18-20-22-30(33)27(3)32-31(34)29-25-23-28(24-26-29)21-19-17-9-7-5-2/h20,22-27,30,33H,4-19,21H2,1-3H3,(H,32,34)/b22-20+/t27-,30-/m1/s1
InChIKeyIAAXYWPJHOANQE-WEHDIPTCSA-N
XLogP8.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide?
The IUPAC name of 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide (CID 164614882) is 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide.
What is the SMILES notation for 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide?
The canonical SMILES for 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide is CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(CCCCCCC)cc1.
What is the InChIKey of 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide?
The InChIKey is IAAXYWPJHOANQE-WEHDIPTCSA-N. The full InChI is InChI=1S/C31H53NO2/c1-4-6-8-10-11-12-13-14-15-16-18-20-22-30(33)27(3)32-31(34)29-25-23-28(24-26-29)21-19-17-9-7-5-2/h20,22-27,30,33H,4-19,21H2,1-3H3,(H,32,34)/b22-20+/t27-,30-/m1/s1.
What are the key properties of 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide?
4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide has a molecular weight of 471.77 g/mol, XLogP of 8.55, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-N-[(E,2R,3R)-3-hydroxyheptadec-4-en-2-yl]benzamide is sourced from PubChem (CID 164614882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).