2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol

C8H18Cl2O4 — CID 88769479

IUPAC2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol
SMILESCOC(CO)C(Cl)CO.OCCCCl
InChIInChI=1S/C5H11ClO3.C3H7ClO/c1-9-5(3-8)4(6)2-7;4-2-1-3-5/h4-5,7-8H,2-3H2,1H3;5H,1-3H2
InChIKeyZSMPRYFZVMAKDY-UHFFFAOYSA-N
MW249.13 g/mol
LogP0.20
Rot. Bonds6

About 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol

2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol (PubChem CID 88769479) has the molecular formula C8H18Cl2O4 and a molecular weight of 249.13 g/mol. Its IUPAC name is 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol.

Molecular Properties

Compound Name2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol
PubChem CID88769479
Molecular FormulaC8H18Cl2O4
Molecular Weight249.13 g/mol
Exact Mass248.06
IUPAC Name2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol
SMILESCOC(CO)C(Cl)CO.OCCCCl
InChIInChI=1S/C5H11ClO3.C3H7ClO/c1-9-5(3-8)4(6)2-7;4-2-1-3-5/h4-5,7-8H,2-3H2,1H3;5H,1-3H2
InChIKeyZSMPRYFZVMAKDY-UHFFFAOYSA-N
XLogP0.20
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol?
The IUPAC name of 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol (CID 88769479) is 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol.
What is the SMILES notation for 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol?
The canonical SMILES for 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol is COC(CO)C(Cl)CO.OCCCCl.
What is the InChIKey of 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol?
The InChIKey is ZSMPRYFZVMAKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO3.C3H7ClO/c1-9-5(3-8)4(6)2-7;4-2-1-3-5/h4-5,7-8H,2-3H2,1H3;5H,1-3H2.
What are the key properties of 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol?
2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol has a molecular weight of 249.13 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol is sourced from PubChem (CID 88769479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).