cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate

C12H18Cl2O4 — CID 139957471

IUPACcyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate
SMILESO=C(CC(CCl)OC(=O)CCl)OC1CCCCC1
InChIInChI=1S/C12H18Cl2O4/c13-7-10(18-12(16)8-14)6-11(15)17-9-4-2-1-3-5-9/h9-10H,1-8H2
InChIKeyFZWAPALZMMOKPQ-UHFFFAOYSA-N
MW297.18 g/mol
LogP2.64
Rot. Bonds6

About cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate

cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate (PubChem CID 139957471) has the molecular formula C12H18Cl2O4 and a molecular weight of 297.18 g/mol. Its IUPAC name is cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate.

Molecular Properties

Compound Namecyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate
PubChem CID139957471
Molecular FormulaC12H18Cl2O4
Molecular Weight297.18 g/mol
Exact Mass296.06
IUPAC Namecyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate
SMILESO=C(CC(CCl)OC(=O)CCl)OC1CCCCC1
InChIInChI=1S/C12H18Cl2O4/c13-7-10(18-12(16)8-14)6-11(15)17-9-4-2-1-3-5-9/h9-10H,1-8H2
InChIKeyFZWAPALZMMOKPQ-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
cyclohexyl 3-chlorobutanoate
CID 19736706
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
[4-(2-chloroacetyl)oxycyclohexyl] 2-chloroacetate
CID 11587091
cyclopentyl 4-hydroxy-3-(hydroxymethyl)butanoate
CID 156726795
cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate
CID 139957460
cyclohexyl (3S)-3,4-diamino-4-oxobutanoate
CID 101247028
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
dicyclohexyl pentanedioate
CID 15593941
cyclohexyl 4-(propan-2-ylamino)butanoate
CID 61279414
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
cyclohexyl propanoate;dihydrochloride
CID 172803130

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate?
The IUPAC name of cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate (CID 139957471) is cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate.
What is the SMILES notation for cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate?
The canonical SMILES for cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate is O=C(CC(CCl)OC(=O)CCl)OC1CCCCC1.
What is the InChIKey of cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate?
The InChIKey is FZWAPALZMMOKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2O4/c13-7-10(18-12(16)8-14)6-11(15)17-9-4-2-1-3-5-9/h9-10H,1-8H2.
What are the key properties of cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate?
cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate has a molecular weight of 297.18 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate is sourced from PubChem (CID 139957471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).