hexyl 3,3,3-trichloro-2,2-dimethylpropanoate

C11H19Cl3O2 — CID 15001330

IUPAChexyl 3,3,3-trichloro-2,2-dimethylpropanoate
SMILESCCCCCCOC(=O)C(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H19Cl3O2/c1-4-5-6-7-8-16-9(15)10(2,3)11(12,13)14/h4-8H2,1-3H3
InChIKeyHAYYPJRPOFHDCO-UHFFFAOYSA-N
MW289.63 g/mol
LogP4.51
Rot. Bonds6

About hexyl 3,3,3-trichloro-2,2-dimethylpropanoate

hexyl 3,3,3-trichloro-2,2-dimethylpropanoate (PubChem CID 15001330) has the molecular formula C11H19Cl3O2 and a molecular weight of 289.63 g/mol. Its IUPAC name is hexyl 3,3,3-trichloro-2,2-dimethylpropanoate.

Molecular Properties

Compound Namehexyl 3,3,3-trichloro-2,2-dimethylpropanoate
PubChem CID15001330
Molecular FormulaC11H19Cl3O2
Molecular Weight289.63 g/mol
Exact Mass288.05
IUPAC Namehexyl 3,3,3-trichloro-2,2-dimethylpropanoate
SMILESCCCCCCOC(=O)C(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H19Cl3O2/c1-4-5-6-7-8-16-9(15)10(2,3)11(12,13)14/h4-8H2,1-3H3
InChIKeyHAYYPJRPOFHDCO-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.63
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
undecyl 2-bromo-2-methylpropanoate
CID 87551125
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380

Frequently Asked Questions

What is the IUPAC name of hexyl 3,3,3-trichloro-2,2-dimethylpropanoate?
The IUPAC name of hexyl 3,3,3-trichloro-2,2-dimethylpropanoate (CID 15001330) is hexyl 3,3,3-trichloro-2,2-dimethylpropanoate.
What is the SMILES notation for hexyl 3,3,3-trichloro-2,2-dimethylpropanoate?
The canonical SMILES for hexyl 3,3,3-trichloro-2,2-dimethylpropanoate is CCCCCCOC(=O)C(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of hexyl 3,3,3-trichloro-2,2-dimethylpropanoate?
The InChIKey is HAYYPJRPOFHDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl3O2/c1-4-5-6-7-8-16-9(15)10(2,3)11(12,13)14/h4-8H2,1-3H3.
What are the key properties of hexyl 3,3,3-trichloro-2,2-dimethylpropanoate?
hexyl 3,3,3-trichloro-2,2-dimethylpropanoate has a molecular weight of 289.63 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3,3,3-trichloro-2,2-dimethylpropanoate is sourced from PubChem (CID 15001330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).