(4-ethyl-2-methylhexyl) 2-chloropropanoate

C12H23ClO2 — CID 154020892

IUPAC(4-ethyl-2-methylhexyl) 2-chloropropanoate
SMILESCCC(CC)CC(C)COC(=O)C(C)Cl
InChIInChI=1S/C12H23ClO2/c1-5-11(6-2)7-9(3)8-15-12(14)10(4)13/h9-11H,5-8H2,1-4H3
InChIKeyIWDSLGGDMQEAGV-UHFFFAOYSA-N
MW234.77 g/mol
LogP3.62
Rot. Bonds7

About (4-ethyl-2-methylhexyl) 2-chloropropanoate

(4-ethyl-2-methylhexyl) 2-chloropropanoate (PubChem CID 154020892) has the molecular formula C12H23ClO2 and a molecular weight of 234.77 g/mol. Its IUPAC name is (4-ethyl-2-methylhexyl) 2-chloropropanoate.

Molecular Properties

Compound Name(4-ethyl-2-methylhexyl) 2-chloropropanoate
PubChem CID154020892
Molecular FormulaC12H23ClO2
Molecular Weight234.77 g/mol
Exact Mass234.14
IUPAC Name(4-ethyl-2-methylhexyl) 2-chloropropanoate
SMILESCCC(CC)CC(C)COC(=O)C(C)Cl
InChIInChI=1S/C12H23ClO2/c1-5-11(6-2)7-9(3)8-15-12(14)10(4)13/h9-11H,5-8H2,1-4H3
InChIKeyIWDSLGGDMQEAGV-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 53.62
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

2-ethylbutyl 2-methylpropanoate
CID 551315
propyl (2S)-2-chloropropanoate
CID 40565872
[(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate
CID 143930388
butan-2-yl 2-chloropropanoate
CID 519977
[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate
CID 139749095
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
(5S)-3-ethyl-5-methylheptane
CID 59094044
(2,4-dimethyl-5-propanoyloxypentyl) 2-methylpropanoate
CID 139749090
2-methylbutyl acetate
CID 90958828
2-methylbutyl 2-aminooxypropanoate
CID 178072336
2,2-dimethylbutyl (2S)-2-chloropropanoate
CID 167342652

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-methylhexyl) 2-chloropropanoate?
The IUPAC name of (4-ethyl-2-methylhexyl) 2-chloropropanoate (CID 154020892) is (4-ethyl-2-methylhexyl) 2-chloropropanoate.
What is the SMILES notation for (4-ethyl-2-methylhexyl) 2-chloropropanoate?
The canonical SMILES for (4-ethyl-2-methylhexyl) 2-chloropropanoate is CCC(CC)CC(C)COC(=O)C(C)Cl.
What is the InChIKey of (4-ethyl-2-methylhexyl) 2-chloropropanoate?
The InChIKey is IWDSLGGDMQEAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO2/c1-5-11(6-2)7-9(3)8-15-12(14)10(4)13/h9-11H,5-8H2,1-4H3.
What are the key properties of (4-ethyl-2-methylhexyl) 2-chloropropanoate?
(4-ethyl-2-methylhexyl) 2-chloropropanoate has a molecular weight of 234.77 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-methylhexyl) 2-chloropropanoate is sourced from PubChem (CID 154020892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).