2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde

C24H40N2O3 — CID 89321786

IUPAC2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde
SMILESO=CCN1CCN(C(=O)/C=C/C2CCCCCCCCCCCCC2)CCC1=O
InChIInChI=1S/C24H40N2O3/c27-21-20-26-19-18-25(17-16-24(26)29)23(28)15-14-22-12-10-8-6-4-2-1-3-5-7-9-11-13-22/h14-15,21-22H,1-13,16-20H2/b15-14+
InChIKeyZXRHHGWKEDISDG-CCEZHUSRSA-N
MW404.60 g/mol
LogP4.50
Rot. Bonds4

About 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde

2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde (PubChem CID 89321786) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde
PubChem CID89321786
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde
SMILESO=CCN1CCN(C(=O)/C=C/C2CCCCCCCCCCCCC2)CCC1=O
InChIInChI=1S/C24H40N2O3/c27-21-20-26-19-18-25(17-16-24(26)29)23(28)15-14-22-12-10-8-6-4-2-1-3-5-7-9-11-13-22/h14-15,21-22H,1-13,16-20H2/b15-14+
InChIKeyZXRHHGWKEDISDG-CCEZHUSRSA-N
XLogP4.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde (CID 89321786) is 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde is O=CCN1CCN(C(=O)/C=C/C2CCCCCCCCCCCCC2)CCC1=O.
What is the InChIKey of 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde?
The InChIKey is ZXRHHGWKEDISDG-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H40N2O3/c27-21-20-26-19-18-25(17-16-24(26)29)23(28)15-14-22-12-10-8-6-4-2-1-3-5-7-9-11-13-22/h14-15,21-22H,1-13,16-20H2/b15-14+.
What are the key properties of 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde?
2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde has a molecular weight of 404.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-cyclotetradecylprop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]acetaldehyde is sourced from PubChem (CID 89321786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).