(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate

C7H10Cl3O4- — CID 57370787

IUPAC(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate
SMILESCCOC(CC)(OC(=O)[O-])C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O4/c1-3-6(13-4-2,7(8,9)10)14-5(11)12/h3-4H2,1-2H3,(H,11,12)/p-1
InChIKeyNCUYFDBDTNSUMH-UHFFFAOYSA-M
MW264.51 g/mol
LogP1.86
Rot. Bonds4

About (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate

(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate (PubChem CID 57370787) has the molecular formula C7H10Cl3O4- and a molecular weight of 264.51 g/mol. Its IUPAC name is (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate
PubChem CID57370787
Molecular FormulaC7H10Cl3O4-
Molecular Weight264.51 g/mol
Exact Mass262.97
IUPAC Name(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate
SMILESCCOC(CC)(OC(=O)[O-])C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O4/c1-3-6(13-4-2,7(8,9)10)14-5(11)12/h3-4H2,1-2H3,(H,11,12)/p-1
InChIKeyNCUYFDBDTNSUMH-UHFFFAOYSA-M
XLogP1.86
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.51
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxybutan-2-yl carbonate
CID 18755184
2,2-dichloro-2-ethoxyacetic acid
CID 87516880
(3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate
CID 159972312
3,3-diethoxy-2-methylidenepentanoic acid
CID 87403796
1,1,1,2,2-pentachloro-2-ethoxyethane
CID 90965191
bis(2-ethoxypropan-2-yl) carbonate
CID 87247770
2-ethoxy-2-ethyl-3-methylbutanoic acid
CID 116768994
1,1,3-trichloro-1-ethoxybut-3-en-2-one
CID 88701745
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437
1,1,3,3,6,6-hexafluorooctyl carbonate
CID 154502758
2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)
CID 142704618
3-ethylpentan-3-yl 2-chloro-2-oxoacetate
CID 129294112

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate?
The IUPAC name of (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate (CID 57370787) is (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate.
What is the SMILES notation for (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate?
The canonical SMILES for (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate is CCOC(CC)(OC(=O)[O-])C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate?
The InChIKey is NCUYFDBDTNSUMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11Cl3O4/c1-3-6(13-4-2,7(8,9)10)14-5(11)12/h3-4H2,1-2H3,(H,11,12)/p-1.
What are the key properties of (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate?
(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate has a molecular weight of 264.51 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate is sourced from PubChem (CID 57370787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).