(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide

C37H73NO4 — CID 138278115

IUPAC(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide
SMILESCCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H73NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-35(40)34(33-39)38-37(42)36(41)32-30-28-26-24-21-14-12-10-8-6-4-2/h12,14,34-36,39-41H,3-11,13,15-33H2,1-2H3,(H,38,42)/b14-12-
InChIKeyVDDHXOBRQAQBQN-OWBHPGMISA-N
MW595.99 g/mol
LogP9.70
Rot. Bonds33

About (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide

(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide (PubChem CID 138278115) has the molecular formula C37H73NO4 and a molecular weight of 595.99 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide
PubChem CID138278115
Molecular FormulaC37H73NO4
Molecular Weight595.99 g/mol
Exact Mass595.55
IUPAC Name(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide
SMILESCCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H73NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-35(40)34(33-39)38-37(42)36(41)32-30-28-26-24-21-14-12-10-8-6-4-2/h12,14,34-36,39-41H,3-11,13,15-33H2,1-2H3,(H,38,42)/b14-12-
InChIKeyVDDHXOBRQAQBQN-OWBHPGMISA-N
XLogP9.70
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.99
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxypentadec-9-enamide
CID 138295476
(Z)-N-(1,3-dihydroxynonacosan-2-yl)-2-hydroxyhexacos-11-enamide
CID 138303619
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide
CID 138266026
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide
CID 138134982
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138212666
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138279941
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxytricos-11-enamide
CID 138277509
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxydocos-11-enamide
CID 138247363
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxypentacos-11-enamide
CID 138199570
(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyicos-11-enamide
CID 138164665
(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide
CID 138280332
(Z)-N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracos-11-enamide
CID 138294240

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide (CID 138278115) is (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide is CCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide?
The InChIKey is VDDHXOBRQAQBQN-OWBHPGMISA-N. The full InChI is InChI=1S/C37H73NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-35(40)34(33-39)38-37(42)36(41)32-30-28-26-24-21-14-12-10-8-6-4-2/h12,14,34-36,39-41H,3-11,13,15-33H2,1-2H3,(H,38,42)/b14-12-.
What are the key properties of (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide?
(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide has a molecular weight of 595.99 g/mol, XLogP of 9.70, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide is sourced from PubChem (CID 138278115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).