(Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide

C40H75NO3 — CID 122549473

IUPAC(Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)NC(CC)CO
InChIInChI=1S/C40H75NO3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(40(44)41-37(6-3)36-42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,37-38,42H,4-18,23-36H2,1-3H3,(H,41,44)/b21-19-,22-20-
InChIKeyDQNUMPYPOUOPHM-WRBBJXAJSA-N
MW618.04 g/mol
LogP11.74
Rot. Bonds34

About (Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide

(Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide (PubChem CID 122549473) has the molecular formula C40H75NO3 and a molecular weight of 618.04 g/mol. Its IUPAC name is (Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide.

Molecular Properties

Compound Name(Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide
PubChem CID122549473
Molecular FormulaC40H75NO3
Molecular Weight618.04 g/mol
Exact Mass617.57
IUPAC Name(Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)NC(CC)CO
InChIInChI=1S/C40H75NO3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(40(44)41-37(6-3)36-42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,37-38,42H,4-18,23-36H2,1-3H3,(H,41,44)/b21-19-,22-20-
InChIKeyDQNUMPYPOUOPHM-WRBBJXAJSA-N
XLogP11.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.04
LogP ≤ 511.74
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-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide?
The IUPAC name of (Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide (CID 122549473) is (Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide.
What is the SMILES notation for (Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide?
The canonical SMILES for (Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)NC(CC)CO.
What is the InChIKey of (Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide?
The InChIKey is DQNUMPYPOUOPHM-WRBBJXAJSA-N. The full InChI is InChI=1S/C40H75NO3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(40(44)41-37(6-3)36-42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,37-38,42H,4-18,23-36H2,1-3H3,(H,41,44)/b21-19-,22-20-.
What are the key properties of (Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide?
(Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide has a molecular weight of 618.04 g/mol, XLogP of 11.74, 34 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-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide is sourced from PubChem (CID 122549473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).