hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate

C7H11ClO4 — CID 88920668

IUPAChydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate
SMILESO=C(OCO)C(Cl)C1CCOC1
InChIInChI=1S/C7H11ClO4/c8-6(7(10)12-4-9)5-1-2-11-3-5/h5-6,9H,1-4H2
InChIKeyRPLVZMCGMIEBET-UHFFFAOYSA-N
MW194.61 g/mol
LogP0.12
Rot. Bonds3

About hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate

hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate (PubChem CID 88920668) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate.

Molecular Properties

Compound Namehydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate
PubChem CID88920668
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Namehydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate
SMILESO=C(OCO)C(Cl)C1CCOC1
InChIInChI=1S/C7H11ClO4/c8-6(7(10)12-4-9)5-1-2-11-3-5/h5-6,9H,1-4H2
InChIKeyRPLVZMCGMIEBET-UHFFFAOYSA-N
XLogP0.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 50.12
H-Bond Donors ≤ 51
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

methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate
CID 94376600
2-chloro-N-methyl-2-(oxolan-3-yl)acetamide
CID 62225479
2-chloro-2-(oxolan-3-yl)-N-propan-2-ylacetamide
CID 62226827
methyl 3-(dimethylamino)-2-(oxolan-3-yl)propanoate
CID 117238102
(2S)-2-amino-2-[(3R)-oxolan-3-yl]acetic acid
CID 14962798
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494
3-amino-3-(oxolan-3-yl)propanoic acid;hydrochloride
CID 42614428
(1S)-2-amino-1-[(3R)-oxolan-3-yl]ethanol
CID 93046962
methyl 3-(cyclobutylamino)-2-(oxolan-3-yl)propanoate
CID 117238072
2-(oxolan-3-yl)-2-(propan-2-ylamino)acetamide
CID 60788193
(2S)-2-fluoro-2-[(3R)-oxolan-3-yl]acetic acid
CID 129372213
methyl 2-[1-(oxolan-3-yl)ethylamino]propanoate
CID 115660027

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate?
The IUPAC name of hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate (CID 88920668) is hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate.
What is the SMILES notation for hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate?
The canonical SMILES for hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate is O=C(OCO)C(Cl)C1CCOC1.
What is the InChIKey of hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate?
The InChIKey is RPLVZMCGMIEBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c8-6(7(10)12-4-9)5-1-2-11-3-5/h5-6,9H,1-4H2.
What are the key properties of hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate?
hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate has a molecular weight of 194.61 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-chloro-2-(oxolan-3-yl)acetate is sourced from PubChem (CID 88920668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).