(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate

C25H49NO4 — CID 140592476

IUPAC(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC[C@@](O)(CC(=O)[O-])C(O)[N+](C)(C)C
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(30,22-23(27)28)24(29)26(2,3)4/h12-13,24,29-30H,5-11,14-22H2,1-4H3/b13-12-/t24?,25-/m1/s1
InChIKeySXHGBLIDIHQQLQ-GDXBGBQBSA-N
MW427.67 g/mol
LogP4.31
Rot. Bonds20

About (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate

(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate (PubChem CID 140592476) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate.

Molecular Properties

Compound Name(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate
PubChem CID140592476
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Name(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC[C@@](O)(CC(=O)[O-])C(O)[N+](C)(C)C
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(30,22-23(27)28)24(29)26(2,3)4/h12-13,24,29-30H,5-11,14-22H2,1-4H3/b13-12-/t24?,25-/m1/s1
InChIKeySXHGBLIDIHQQLQ-GDXBGBQBSA-N
XLogP4.31
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium
CID 140592483
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate
CID 173464830
bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)
CID 175773927
(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
CID 145391111
(E,3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadec-5-enoate
CID 171559208
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-tetradec-5-enoate
CID 22378170
(E)-triacont-15-enoate
CID 59800253
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol
CID 140658654
calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol
CID 173460132

Frequently Asked Questions

What is the IUPAC name of (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate?
The IUPAC name of (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate (CID 140592476) is (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate.
What is the SMILES notation for (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate?
The canonical SMILES for (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate is CCCCCCCC/C=C\CCCCCCCC[C@@](O)(CC(=O)[O-])C(O)[N+](C)(C)C.
What is the InChIKey of (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate?
The InChIKey is SXHGBLIDIHQQLQ-GDXBGBQBSA-N. The full InChI is InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(30,22-23(27)28)24(29)26(2,3)4/h12-13,24,29-30H,5-11,14-22H2,1-4H3/b13-12-/t24?,25-/m1/s1.
What are the key properties of (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate?
(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate has a molecular weight of 427.67 g/mol, XLogP of 4.31, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate is sourced from PubChem (CID 140592476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).