(Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide

C38H72N2O2 — CID 174815388

IUPAC(Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCC/C=C\CCCCCCCC)C(N)(CC)C(N)=O
InChIInChI=1S/C38H72N2O2/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(41)35(38(40,6-3)37(39)42)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-21,23,35H,4-18,22,24-34,40H2,1-3H3,(H2,39,42)/b20-19-,23-21-
InChIKeySMQGRAOTRAFXNK-ASPAJGPZSA-N
MW589.01 g/mol
LogP11.06
Rot. Bonds32

About (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide

(Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide (PubChem CID 174815388) has the molecular formula C38H72N2O2 and a molecular weight of 589.01 g/mol. Its IUPAC name is (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide.

Molecular Properties

Compound Name(Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide
PubChem CID174815388
Molecular FormulaC38H72N2O2
Molecular Weight589.01 g/mol
Exact Mass588.56
IUPAC Name(Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCC/C=C\CCCCCCCC)C(N)(CC)C(N)=O
InChIInChI=1S/C38H72N2O2/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(41)35(38(40,6-3)37(39)42)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-21,23,35H,4-18,22,24-34,40H2,1-3H3,(H2,39,42)/b20-19-,23-21-
InChIKeySMQGRAOTRAFXNK-ASPAJGPZSA-N
XLogP11.06
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 511.06
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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Related Compounds

(Z)-2-tert-butyloctadec-9-enamide
CID 139385050
(9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide
CID 141048473
3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal
CID 173112888
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
octadec-9-enamide
CID 75990485
(E)-icos-11-enamide
CID 5365373
(Z)-tetratriacont-9-enamide
CID 86624387
(Z)-tricos-15-enamide
CID 155109212
octadec-8-enamide
CID 57212690
(Z)-(113C)octadec-9-enamide
CID 175811454
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide?
The IUPAC name of (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide (CID 174815388) is (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide.
What is the SMILES notation for (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide?
The canonical SMILES for (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCC/C=C\CCCCCCCC)C(N)(CC)C(N)=O.
What is the InChIKey of (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide?
The InChIKey is SMQGRAOTRAFXNK-ASPAJGPZSA-N. The full InChI is InChI=1S/C38H72N2O2/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(41)35(38(40,6-3)37(39)42)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-21,23,35H,4-18,22,24-34,40H2,1-3H3,(H2,39,42)/b20-19-,23-21-.
What are the key properties of (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide?
(Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide has a molecular weight of 589.01 g/mol, XLogP of 11.06, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide is sourced from PubChem (CID 174815388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).