chloromethyl 2,2-dimethylhexanoate

C9H17ClO2 — CID 87893162

IUPACchloromethyl 2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)OCCl
InChIInChI=1S/C9H17ClO2/c1-4-5-6-9(2,3)8(11)12-7-10/h4-7H2,1-3H3
InChIKeyMZQKYJXEDKLZDM-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.94
Rot. Bonds5

About chloromethyl 2,2-dimethylhexanoate

chloromethyl 2,2-dimethylhexanoate (PubChem CID 87893162) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is chloromethyl 2,2-dimethylhexanoate.

Molecular Properties

Compound Namechloromethyl 2,2-dimethylhexanoate
PubChem CID87893162
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Namechloromethyl 2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)OCCl
InChIInChI=1S/C9H17ClO2/c1-4-5-6-9(2,3)8(11)12-7-10/h4-7H2,1-3H3
InChIKeyMZQKYJXEDKLZDM-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.94
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-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
3-aminopropyl 2,2-dimethylhexanoate
CID 130456484
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
propyl 2,2-dimethylhexadecanoate
CID 57107993
2-(5-chloro-2,2-dimethylpentanoyl)oxyethyl 5-chloro-2,2-dimethylpentanoate
CID 19745520
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
chloromethyl 3-methoxy-2,2-dimethylpropanoate
CID 14459693
heptyl 2,2-dimethylpentanoate
CID 138486216
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2,2-dimethylhexanoate?
The IUPAC name of chloromethyl 2,2-dimethylhexanoate (CID 87893162) is chloromethyl 2,2-dimethylhexanoate.
What is the SMILES notation for chloromethyl 2,2-dimethylhexanoate?
The canonical SMILES for chloromethyl 2,2-dimethylhexanoate is CCCCC(C)(C)C(=O)OCCl.
What is the InChIKey of chloromethyl 2,2-dimethylhexanoate?
The InChIKey is MZQKYJXEDKLZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-4-5-6-9(2,3)8(11)12-7-10/h4-7H2,1-3H3.
What are the key properties of chloromethyl 2,2-dimethylhexanoate?
chloromethyl 2,2-dimethylhexanoate has a molecular weight of 192.69 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,2-dimethylhexanoate is sourced from PubChem (CID 87893162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).