(Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide

C28H55NO3 — CID 87200051

IUPAC(Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(CCCO)CCCO
InChIInChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(32)29(24-21-26-30)25-22-27-31/h9-10,30-31H,2-8,11-27H2,1H3/b10-9-
InChIKeyUACXGWDWDJPCFN-KTKRTIGZSA-N
MW453.75 g/mol
LogP7.18
Rot. Bonds25

About (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide

(Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide (PubChem CID 87200051) has the molecular formula C28H55NO3 and a molecular weight of 453.75 g/mol. Its IUPAC name is (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide.

Molecular Properties

Compound Name(Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide
PubChem CID87200051
Molecular FormulaC28H55NO3
Molecular Weight453.75 g/mol
Exact Mass453.42
IUPAC Name(Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(CCCO)CCCO
InChIInChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(32)29(24-21-26-30)25-22-27-31/h9-10,30-31H,2-8,11-27H2,1H3/b10-9-
InChIKeyUACXGWDWDJPCFN-KTKRTIGZSA-N
XLogP7.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 57.18
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide?
The IUPAC name of (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide (CID 87200051) is (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide.
What is the SMILES notation for (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide?
The canonical SMILES for (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(CCCO)CCCO.
What is the InChIKey of (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide?
The InChIKey is UACXGWDWDJPCFN-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(32)29(24-21-26-30)25-22-27-31/h9-10,30-31H,2-8,11-27H2,1H3/b10-9-.
What are the key properties of (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide?
(Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide has a molecular weight of 453.75 g/mol, XLogP of 7.18, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide is sourced from PubChem (CID 87200051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).