bis(dichloromethyl) 3-hydroxypentanedioate

C7H8Cl4O5 — CID 87949758

IUPACbis(dichloromethyl) 3-hydroxypentanedioate
SMILESO=C(CC(O)CC(=O)OC(Cl)Cl)OC(Cl)Cl
InChIInChI=1S/C7H8Cl4O5/c8-6(9)15-4(13)1-3(12)2-5(14)16-7(10)11/h3,6-7,12H,1-2H2
InChIKeyBYKCRXNIHSNKCI-UHFFFAOYSA-N
MW313.95 g/mol
LogP1.74
Rot. Bonds6

About bis(dichloromethyl) 3-hydroxypentanedioate

bis(dichloromethyl) 3-hydroxypentanedioate (PubChem CID 87949758) has the molecular formula C7H8Cl4O5 and a molecular weight of 313.95 g/mol. Its IUPAC name is bis(dichloromethyl) 3-hydroxypentanedioate.

Molecular Properties

Compound Namebis(dichloromethyl) 3-hydroxypentanedioate
PubChem CID87949758
Molecular FormulaC7H8Cl4O5
Molecular Weight313.95 g/mol
Exact Mass311.91
IUPAC Namebis(dichloromethyl) 3-hydroxypentanedioate
SMILESO=C(CC(O)CC(=O)OC(Cl)Cl)OC(Cl)Cl
InChIInChI=1S/C7H8Cl4O5/c8-6(9)15-4(13)1-3(12)2-5(14)16-7(10)11/h3,6-7,12H,1-2H2
InChIKeyBYKCRXNIHSNKCI-UHFFFAOYSA-N
XLogP1.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.95
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 175225755
bis(dichloromethyl) propanedioate
CID 174898898
dichloromethyl 5-hydroxyhexanoate
CID 57271090
pentan-3-yl (3S)-3-hydroxypentanoate
CID 11116800
propan-2-yl (3S)-4-bromo-3-hydroxybutanoate
CID 141383142
propan-2-yl 3-hydroxy-4-iodobutanoate
CID 54548727
3-methylbutan-2-yl 3-hydroxy-5-methylhexanoate
CID 137457836
2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 18724217
butan-2-yl 3-hydroxynonanoate
CID 3021445
2-(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 58301431
hydroxymethyl 3,4-dihydroxybutanoate
CID 174572544
dichloromethyl 3-phenylpropanoate
CID 174396202

Frequently Asked Questions

What is the IUPAC name of bis(dichloromethyl) 3-hydroxypentanedioate?
The IUPAC name of bis(dichloromethyl) 3-hydroxypentanedioate (CID 87949758) is bis(dichloromethyl) 3-hydroxypentanedioate.
What is the SMILES notation for bis(dichloromethyl) 3-hydroxypentanedioate?
The canonical SMILES for bis(dichloromethyl) 3-hydroxypentanedioate is O=C(CC(O)CC(=O)OC(Cl)Cl)OC(Cl)Cl.
What is the InChIKey of bis(dichloromethyl) 3-hydroxypentanedioate?
The InChIKey is BYKCRXNIHSNKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl4O5/c8-6(9)15-4(13)1-3(12)2-5(14)16-7(10)11/h3,6-7,12H,1-2H2.
What are the key properties of bis(dichloromethyl) 3-hydroxypentanedioate?
bis(dichloromethyl) 3-hydroxypentanedioate has a molecular weight of 313.95 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethyl) 3-hydroxypentanedioate is sourced from PubChem (CID 87949758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).