2-hydroxyacetyl chloride;octadecanoic acid

C20H39ClO4 — CID 87337704

IUPAC2-hydroxyacetyl chloride;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C(Cl)CO
InChIInChI=1S/C18H36O2.C2H3ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-2(5)1-4/h2-17H2,1H3,(H,19,20);4H,1H2
InChIKeyLGMOJESSFAMREW-UHFFFAOYSA-N
MW378.98 g/mol
LogP6.08
Rot. Bonds17

About 2-hydroxyacetyl chloride;octadecanoic acid

2-hydroxyacetyl chloride;octadecanoic acid (PubChem CID 87337704) has the molecular formula C20H39ClO4 and a molecular weight of 378.98 g/mol. Its IUPAC name is 2-hydroxyacetyl chloride;octadecanoic acid.

Molecular Properties

Compound Name2-hydroxyacetyl chloride;octadecanoic acid
PubChem CID87337704
Molecular FormulaC20H39ClO4
Molecular Weight378.98 g/mol
Exact Mass378.25
IUPAC Name2-hydroxyacetyl chloride;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C(Cl)CO
InChIInChI=1S/C18H36O2.C2H3ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-2(5)1-4/h2-17H2,1H3,(H,19,20);4H,1H2
InChIKeyLGMOJESSFAMREW-UHFFFAOYSA-N
XLogP6.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.98
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-hydroxyacetyl chloride;octadecanoic acid 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

butane;bis(dodecanoic acid)
CID 173065671
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
butane;hexanoic acid
CID 87467677
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyacetyl chloride;octadecanoic acid?
The IUPAC name of 2-hydroxyacetyl chloride;octadecanoic acid (CID 87337704) is 2-hydroxyacetyl chloride;octadecanoic acid.
What is the SMILES notation for 2-hydroxyacetyl chloride;octadecanoic acid?
The canonical SMILES for 2-hydroxyacetyl chloride;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.O=C(Cl)CO.
What is the InChIKey of 2-hydroxyacetyl chloride;octadecanoic acid?
The InChIKey is LGMOJESSFAMREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C2H3ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-2(5)1-4/h2-17H2,1H3,(H,19,20);4H,1H2.
What are the key properties of 2-hydroxyacetyl chloride;octadecanoic acid?
2-hydroxyacetyl chloride;octadecanoic acid has a molecular weight of 378.98 g/mol, XLogP of 6.08, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyacetyl chloride;octadecanoic acid is sourced from PubChem (CID 87337704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).