(Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide

C27H53NO3 — CID 138318433

IUPAC(Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide
SMILESCCCCCC/C=C\CCCC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C27H53NO3/c1-3-5-7-9-11-13-15-16-18-20-22-26(30)25(24-29)28-27(31)23-21-19-17-14-12-10-8-6-4-2/h14,17,25-26,29-30H,3-13,15-16,18-24H2,1-2H3,(H,28,31)/b17-14-
InChIKeyZYEVFEHAASIPFY-VKAVYKQESA-N
MW439.73 g/mol
LogP6.83
Rot. Bonds23

About (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide

(Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide (PubChem CID 138318433) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide
PubChem CID138318433
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Name(Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide
SMILESCCCCCC/C=C\CCCC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C27H53NO3/c1-3-5-7-9-11-13-15-16-18-20-22-26(30)25(24-29)28-27(31)23-21-19-17-14-12-10-8-6-4-2/h14,17,25-26,29-30H,3-13,15-16,18-24H2,1-2H3,(H,28,31)/b17-14-
InChIKeyZYEVFEHAASIPFY-VKAVYKQESA-N
XLogP6.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 56.83
H-Bond Donors ≤ 53
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

(E)-N-[(E,2S,3R)-1,3-dihydroxypentadec-8-en-2-yl]heptadec-9-enamide
CID 134718796
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexacos-11-enamide
CID 138167486
(Z)-N-(1,3-dihydroxytetracosan-2-yl)dotriacont-17-enamide
CID 138237627
(Z)-N-(1,3-dihydroxynonadecan-2-yl)octatriacont-21-enamide
CID 138176761
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
CID 134728234
(Z)-N-(1,3-dihydroxytriacontan-2-yl)hentriacont-16-enamide
CID 138217133
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)nonacos-14-enamide
CID 138179430
(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide
CID 138179453
(Z)-N-(1,3-dihydroxypentadecan-2-yl)nonadec-9-enamide
CID 138242533
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]icos-11-enamide
CID 134734474
(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
CID 138241812
N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide
CID 134752410

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide (CID 138318433) is (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide is CCCCCC/C=C\CCCC(=O)NC(CO)C(O)CCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide?
The InChIKey is ZYEVFEHAASIPFY-VKAVYKQESA-N. The full InChI is InChI=1S/C27H53NO3/c1-3-5-7-9-11-13-15-16-18-20-22-26(30)25(24-29)28-27(31)23-21-19-17-14-12-10-8-6-4-2/h14,17,25-26,29-30H,3-13,15-16,18-24H2,1-2H3,(H,28,31)/b17-14-.
What are the key properties of (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide?
(Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide has a molecular weight of 439.73 g/mol, XLogP of 6.83, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxypentadecan-2-yl)dodec-5-enamide is sourced from PubChem (CID 138318433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).