(Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide

C43H82BNO3 — CID 91749045

IUPAC(Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide
SMILESCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1COB(C)OC1/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C43H82BNO3/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(46)45-41-40-47-44(3)48-42(41)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h22-23,36,38,41-42H,4-21,24-35,37,39-40H2,1-3H3,(H,45,46)/b23-22-,38-36+/t41-,42?/m0/s1
InChIKeyPIVCKBXCLVOLAK-PBFKPMGBSA-N
MW671.95 g/mol
LogP13.64
Rot. Bonds35

About (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide

(Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide (PubChem CID 91749045) has the molecular formula C43H82BNO3 and a molecular weight of 671.95 g/mol. Its IUPAC name is (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide
PubChem CID91749045
Molecular FormulaC43H82BNO3
Molecular Weight671.95 g/mol
Exact Mass671.64
IUPAC Name(Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide
SMILESCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1COB(C)OC1/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C43H82BNO3/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(46)45-41-40-47-44(3)48-42(41)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h22-23,36,38,41-42H,4-21,24-35,37,39-40H2,1-3H3,(H,45,46)/b23-22-,38-36+/t41-,42?/m0/s1
InChIKeyPIVCKBXCLVOLAK-PBFKPMGBSA-N
XLogP13.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.95
LogP ≤ 513.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide with MolForge

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Related Compounds

(Z)-N-[(1S,2R)-2-[[(14Z)-tricosa-1,14-dien-2-yl]amino]cyclopentyl]docos-13-enamide
CID 89399907
2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine
CID 5366254
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
CID 139181554
(E)-N-cyclohexyloctadec-9-enamide
CID 10948482
N-(2-hydroxycyclopropyl)icosa-5,8,11,14-tetraenamide
CID 74822063
(9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide
CID 89399914
N,N'-bis[(E)-non-2-enyl]hexanediamide
CID 101279958
octadec-9-enoic acid;oxiran-2-ylmethanol
CID 173054254
(E)-N-[(3S)-2-oxooxolan-3-yl]hexadec-8-enamide
CID 11638617
(Z)-N-(2-oxooxolan-3-yl)tetradec-7-enamide
CID 90324396
N-[(1R,2R)-2-acetamidocyclohexyl]dodecanamide
CID 158939000

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide?
The IUPAC name of (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide (CID 91749045) is (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide.
What is the SMILES notation for (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide?
The canonical SMILES for (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide is CCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1COB(C)OC1/C=C/CCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide?
The InChIKey is PIVCKBXCLVOLAK-PBFKPMGBSA-N. The full InChI is InChI=1S/C43H82BNO3/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(46)45-41-40-47-44(3)48-42(41)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h22-23,36,38,41-42H,4-21,24-35,37,39-40H2,1-3H3,(H,45,46)/b23-22-,38-36+/t41-,42?/m0/s1.
What are the key properties of (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide?
(Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide has a molecular weight of 671.95 g/mol, XLogP of 13.64, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide is sourced from PubChem (CID 91749045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).