(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate

C25H49NO4 — CID 173464830

IUPAC(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC=CCCCCCCCCO[C@](O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-25(29,22-24(27)28)23-26(2,3)4/h12-13,29H,5-11,14-23H2,1-4H3/t25-/m1/s1
InChIKeyCFBCOZNYQVEWCJ-RUZDIDTESA-N
MW427.67 g/mol
LogP4.58
Rot. Bonds21

About (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate

(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate (PubChem CID 173464830) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate
PubChem CID173464830
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Name(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC=CCCCCCCCCO[C@](O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-25(29,22-24(27)28)23-26(2,3)4/h12-13,29H,5-11,14-23H2,1-4H3/t25-/m1/s1
InChIKeyCFBCOZNYQVEWCJ-RUZDIDTESA-N
XLogP4.58
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
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'}

Analyze (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate
CID 156963711
(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate
CID 143599483
3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 171779343
(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate
CID 140592476
[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate
CID 87353753
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
[(6Z,14Z)-2-hydroxy-2-phosphonotetracosa-6,14-dienyl]-trimethylazanium
CID 87062907
[(6Z,14Z)-2-hydroxy-2-phosphonohexacosa-6,14-dienyl]-trimethylazanium
CID 87061654
[(6Z,15Z)-2-hydroxy-2-phosphonohexacosa-6,15-dienyl]-trimethylazanium
CID 87062583

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate (CID 173464830) is (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCC=CCCCCCCCCO[C@](O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is CFBCOZNYQVEWCJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-25(29,22-24(27)28)23-26(2,3)4/h12-13,29H,5-11,14-23H2,1-4H3/t25-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate?
(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 427.67 g/mol, XLogP of 4.58, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 173464830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).