(1-chloro-3-methoxypropan-2-yl) acetate

C6H11ClO3 — CID 55301299

IUPAC(1-chloro-3-methoxypropan-2-yl) acetate
SMILESCOCC(CCl)OC(C)=O
InChIInChI=1S/C6H11ClO3/c1-5(8)10-6(3-7)4-9-2/h6H,3-4H2,1-2H3
InChIKeyKYQXJEOUFXTRCZ-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.80
Rot. Bonds4

About (1-chloro-3-methoxypropan-2-yl) acetate

(1-chloro-3-methoxypropan-2-yl) acetate (PubChem CID 55301299) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is (1-chloro-3-methoxypropan-2-yl) acetate.

Molecular Properties

Compound Name(1-chloro-3-methoxypropan-2-yl) acetate
PubChem CID55301299
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name(1-chloro-3-methoxypropan-2-yl) acetate
SMILESCOCC(CCl)OC(C)=O
InChIInChI=1S/C6H11ClO3/c1-5(8)10-6(3-7)4-9-2/h6H,3-4H2,1-2H3
InChIKeyKYQXJEOUFXTRCZ-UHFFFAOYSA-N
XLogP0.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl chloroacetate
CID 7759
Propanoic acid, 2-chloro-, 1-methylethyl ester
CID 170270
1,2-Diacetoxy-3-chloropropane
CID 95020
1,3-Dichloropropan-2-yl acetate
CID 236234
2-Methoxyethyl Chloroacetate
CID 221430
Chloro-acetic acid sec-butyl ester
CID 275609
Isopropyl 3-chloropropionate
CID 69652
2-(2-Chloroethoxy)ethyl acetate
CID 251808
Isopropyl-2-chloropropionate
CID 13561494
2-Chloro-1-methylpropyl acetate
CID 538362
2,3-Butanediol, 1,4-dichloro-, 2,3-diacetate
CID 118217
3-Chloro-2-hydroxypropyl acetate
CID 98069

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-methoxypropan-2-yl) acetate?
The IUPAC name of (1-chloro-3-methoxypropan-2-yl) acetate (CID 55301299) is (1-chloro-3-methoxypropan-2-yl) acetate.
What is the SMILES notation for (1-chloro-3-methoxypropan-2-yl) acetate?
The canonical SMILES for (1-chloro-3-methoxypropan-2-yl) acetate is COCC(CCl)OC(C)=O.
What is the InChIKey of (1-chloro-3-methoxypropan-2-yl) acetate?
The InChIKey is KYQXJEOUFXTRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-5(8)10-6(3-7)4-9-2/h6H,3-4H2,1-2H3.
What are the key properties of (1-chloro-3-methoxypropan-2-yl) acetate?
(1-chloro-3-methoxypropan-2-yl) acetate has a molecular weight of 166.60 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-methoxypropan-2-yl) acetate is sourced from PubChem (CID 55301299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).