(Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide

C38H71NO3 — CID 117951353

IUPAC(Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)NCCO
InChIInChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(38(42)39-34-35-40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,36,40H,3-16,21-35H2,1-2H3,(H,39,42)/b19-17-,20-18-
InChIKeyUDBVZWORIDFRCM-CLFAGFIQSA-N
MW590.00 g/mol
LogP13.80
Rot. Bonds33

About (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide

(Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide (PubChem CID 117951353) has the molecular formula C38H71NO3 and a molecular weight of 590.00 g/mol. Its IUPAC name is (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide.

Molecular Properties

Compound Name(Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide
PubChem CID117951353
Molecular FormulaC38H71NO3
Molecular Weight590.00 g/mol
Exact Mass589.54
IUPAC Name(Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)NCCO
InChIInChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(38(42)39-34-35-40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,36,40H,3-16,21-35H2,1-2H3,(H,39,42)/b19-17-,20-18-
InChIKeyUDBVZWORIDFRCM-CLFAGFIQSA-N
XLogP13.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity642

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.00
LogP ≤ 513.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide?
The IUPAC name of (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide (CID 117951353) is (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide.
What is the SMILES notation for (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide?
The canonical SMILES for (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)NCCO.
What is the InChIKey of (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide?
The InChIKey is UDBVZWORIDFRCM-CLFAGFIQSA-N. The full InChI is InChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(38(42)39-34-35-40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,36,40H,3-16,21-35H2,1-2H3,(H,39,42)/b19-17-,20-18-.
What are the key properties of (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide?
(Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide has a molecular weight of 590.00 g/mol, XLogP of 13.80, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide is sourced from PubChem (CID 117951353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).