but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate

C12H18Cl2O7 — CID 158945959

IUPACbut-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate
SMILESO=C(OCCCCl)OC(=O)OCCCCl.OCC#CCO
InChIInChI=1S/C8H12Cl2O5.C4H6O2/c9-3-1-5-13-7(11)15-8(12)14-6-2-4-10;5-3-1-2-4-6/h1-6H2;5-6H,3-4H2
InChIKeyJKVBRUIGFRZXML-UHFFFAOYSA-N
MW345.18 g/mol
LogP1.51
Rot. Bonds6

About but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate

but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate (PubChem CID 158945959) has the molecular formula C12H18Cl2O7 and a molecular weight of 345.18 g/mol. Its IUPAC name is but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate.

Molecular Properties

Compound Namebut-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate
PubChem CID158945959
Molecular FormulaC12H18Cl2O7
Molecular Weight345.18 g/mol
Exact Mass344.04
IUPAC Namebut-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate
SMILESO=C(OCCCCl)OC(=O)OCCCCl.OCC#CCO
InChIInChI=1S/C8H12Cl2O5.C4H6O2/c9-3-1-5-13-7(11)15-8(12)14-6-2-4-10;5-3-1-2-4-6/h1-6H2;5-6H,3-4H2
InChIKeyJKVBRUIGFRZXML-UHFFFAOYSA-N
XLogP1.51
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate?
The IUPAC name of but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate (CID 158945959) is but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate.
What is the SMILES notation for but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate?
The canonical SMILES for but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate is O=C(OCCCCl)OC(=O)OCCCCl.OCC#CCO.
What is the InChIKey of but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate?
The InChIKey is JKVBRUIGFRZXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O5.C4H6O2/c9-3-1-5-13-7(11)15-8(12)14-6-2-4-10;5-3-1-2-4-6/h1-6H2;5-6H,3-4H2.
What are the key properties of but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate?
but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate has a molecular weight of 345.18 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate is sourced from PubChem (CID 158945959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).