2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol

C12H18Cl2O7 — CID 160916434

IUPAC2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol
SMILESCC(O)C#CC(C)O.O=C(OCCCl)OC(=O)OCCCl
InChIInChI=1S/C6H8Cl2O5.C6H10O2/c7-1-3-11-5(9)13-6(10)12-4-2-8;1-5(7)3-4-6(2)8/h1-4H2;5-8H,1-2H3
InChIKeySRLQQEWIHODSLI-UHFFFAOYSA-N
MW345.18 g/mol
LogP1.51
Rot. Bonds4

About 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol

2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol (PubChem CID 160916434) has the molecular formula C12H18Cl2O7 and a molecular weight of 345.18 g/mol. Its IUPAC name is 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol.

Molecular Properties

Compound Name2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol
PubChem CID160916434
Molecular FormulaC12H18Cl2O7
Molecular Weight345.18 g/mol
Exact Mass344.04
IUPAC Name2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol
SMILESCC(O)C#CC(C)O.O=C(OCCCl)OC(=O)OCCCl
InChIInChI=1S/C6H8Cl2O5.C6H10O2/c7-1-3-11-5(9)13-6(10)12-4-2-8;1-5(7)3-4-6(2)8/h1-4H2;5-8H,1-2H3
InChIKeySRLQQEWIHODSLI-UHFFFAOYSA-N
XLogP1.51
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate
CID 159904589
1-chloroethyl 2-chloroethyl carbonate
CID 87128668
2-chloroethoxycarbonyloxyperoxy 2-chloroethyl carbonate
CID 142696815
but-2-yne-1,4-diol;3-chloropropoxycarbonyl 3-chloropropyl carbonate
CID 158945959
2-(2-chloroethoxy)ethyl methyl carbonate
CID 103970602
2-chloroethyl 2,2-dimethylpropyl carbonate
CID 91693115
2-(2-chloroethoxycarbonylamino)propanoic acid
CID 78070578
6-chlorohexyl propan-2-yl carbonate
CID 107708041
2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate
CID 108570931
2-chloroethyl 3-propanoyloxypropanoate
CID 173277422
5-chloropentyl methyl carbonate
CID 103970733
bis(butoxycarbonyl) carbonate
CID 87650057

Frequently Asked Questions

What is the IUPAC name of 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol?
The IUPAC name of 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol (CID 160916434) is 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol.
What is the SMILES notation for 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol?
The canonical SMILES for 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol is CC(O)C#CC(C)O.O=C(OCCCl)OC(=O)OCCCl.
What is the InChIKey of 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol?
The InChIKey is SRLQQEWIHODSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O5.C6H10O2/c7-1-3-11-5(9)13-6(10)12-4-2-8;1-5(7)3-4-6(2)8/h1-4H2;5-8H,1-2H3.
What are the key properties of 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol?
2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol has a molecular weight of 345.18 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol is sourced from PubChem (CID 160916434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).