bis(1-chlorobut-3-ynyl) carbonate

C9H8Cl2O3 — CID 22252129

IUPACbis(1-chlorobut-3-ynyl) carbonate
SMILESC#CCC(Cl)OC(=O)OC(Cl)CC#C
InChIInChI=1S/C9H8Cl2O3/c1-3-5-7(10)13-9(12)14-8(11)6-4-2/h1-2,7-8H,5-6H2
InChIKeyMBJSXWYKBXGUPX-UHFFFAOYSA-N
MW235.07 g/mol
LogP2.32
Rot. Bonds4

About bis(1-chlorobut-3-ynyl) carbonate

bis(1-chlorobut-3-ynyl) carbonate (PubChem CID 22252129) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is bis(1-chlorobut-3-ynyl) carbonate.

Molecular Properties

Compound Namebis(1-chlorobut-3-ynyl) carbonate
PubChem CID22252129
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Namebis(1-chlorobut-3-ynyl) carbonate
SMILESC#CCC(Cl)OC(=O)OC(Cl)CC#C
InChIInChI=1S/C9H8Cl2O3/c1-3-5-7(10)13-9(12)14-8(11)6-4-2/h1-2,7-8H,5-6H2
InChIKeyMBJSXWYKBXGUPX-UHFFFAOYSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
bis(2-prop-2-ynylpent-4-ynyl) carbonate
CID 90390376
1-aminopent-4-yn-2-yl acetate
CID 88882221
3-hydroxyhex-5-yn-2-yl carbamate
CID 175152503
bis(hex-5-yn-2-yl) carbonate
CID 89437544
pent-4-yn-2-yl (2S)-2-hydroxypropanoate
CID 131206663
2-(chloromethyl)pent-4-ynoic acid
CID 175138142
2-prop-2-ynylpent-4-ynyl hydrogen carbonate
CID 90390377
1-phenylbut-3-ynyl carbonochloridate
CID 11148475
4,5-dichloropent-1-yne
CID 55301698
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
2-methylpent-4-ynoic acid;hydrochloride
CID 88647692

Frequently Asked Questions

What is the IUPAC name of bis(1-chlorobut-3-ynyl) carbonate?
The IUPAC name of bis(1-chlorobut-3-ynyl) carbonate (CID 22252129) is bis(1-chlorobut-3-ynyl) carbonate.
What is the SMILES notation for bis(1-chlorobut-3-ynyl) carbonate?
The canonical SMILES for bis(1-chlorobut-3-ynyl) carbonate is C#CCC(Cl)OC(=O)OC(Cl)CC#C.
What is the InChIKey of bis(1-chlorobut-3-ynyl) carbonate?
The InChIKey is MBJSXWYKBXGUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c1-3-5-7(10)13-9(12)14-8(11)6-4-2/h1-2,7-8H,5-6H2.
What are the key properties of bis(1-chlorobut-3-ynyl) carbonate?
bis(1-chlorobut-3-ynyl) carbonate has a molecular weight of 235.07 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chlorobut-3-ynyl) carbonate is sourced from PubChem (CID 22252129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).