ethane;propan-2-yl 3-(chloromethyl)benzoate

C13H19ClO2 — CID 145065930

IUPACethane;propan-2-yl 3-(chloromethyl)benzoate
SMILESCC.CC(C)OC(=O)c1cccc(CCl)c1
InChIInChI=1S/C11H13ClO2.C2H6/c1-8(2)14-11(13)10-5-3-4-9(6-10)7-12;1-2/h3-6,8H,7H2,1-2H3;1-2H3
InChIKeyOIHWOMAOGCEROC-UHFFFAOYSA-N
MW242.75 g/mol
LogP4.02
Rot. Bonds3

About ethane;propan-2-yl 3-(chloromethyl)benzoate

ethane;propan-2-yl 3-(chloromethyl)benzoate (PubChem CID 145065930) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is ethane;propan-2-yl 3-(chloromethyl)benzoate.

Molecular Properties

Compound Nameethane;propan-2-yl 3-(chloromethyl)benzoate
PubChem CID145065930
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Nameethane;propan-2-yl 3-(chloromethyl)benzoate
SMILESCC.CC(C)OC(=O)c1cccc(CCl)c1
InChIInChI=1S/C11H13ClO2.C2H6/c1-8(2)14-11(13)10-5-3-4-9(6-10)7-12;1-2/h3-6,8H,7H2,1-2H3;1-2H3
InChIKeyOIHWOMAOGCEROC-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
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methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
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propan-2-yl 3-[(2-phenylacetyl)amino]benzoate
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propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
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4-methylpentan-2-yl 3-(aminomethyl)benzoate
CID 61278416
propan-2-yl 3-propoxybenzoate
CID 60979538
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
3-(chloromethyl)-N-methyl-N-(2-methylpropyl)benzamide
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3-(chloromethyl)benzoate chloride
CID 22464899
[3-(chloromethyl)phenyl]-phenylmethanone
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1-[3-(chloromethyl)phenyl]ethyl acetate
CID 140542956

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 3-(chloromethyl)benzoate?
The IUPAC name of ethane;propan-2-yl 3-(chloromethyl)benzoate (CID 145065930) is ethane;propan-2-yl 3-(chloromethyl)benzoate.
What is the SMILES notation for ethane;propan-2-yl 3-(chloromethyl)benzoate?
The canonical SMILES for ethane;propan-2-yl 3-(chloromethyl)benzoate is CC.CC(C)OC(=O)c1cccc(CCl)c1.
What is the InChIKey of ethane;propan-2-yl 3-(chloromethyl)benzoate?
The InChIKey is OIHWOMAOGCEROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2.C2H6/c1-8(2)14-11(13)10-5-3-4-9(6-10)7-12;1-2/h3-6,8H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;propan-2-yl 3-(chloromethyl)benzoate?
ethane;propan-2-yl 3-(chloromethyl)benzoate has a molecular weight of 242.75 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 3-(chloromethyl)benzoate is sourced from PubChem (CID 145065930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).