3-chlorobutyl 2,2-dimethylpropanoate

C9H17ClO2 — CID 11672837

IUPAC3-chlorobutyl 2,2-dimethylpropanoate
SMILESCC(Cl)CCOC(=O)C(C)(C)C
InChIInChI=1S/C9H17ClO2/c1-7(10)5-6-12-8(11)9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyQTCLAUPPYPSZPG-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.59
Rot. Bonds3

About 3-chlorobutyl 2,2-dimethylpropanoate

3-chlorobutyl 2,2-dimethylpropanoate (PubChem CID 11672837) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 3-chlorobutyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-chlorobutyl 2,2-dimethylpropanoate
PubChem CID11672837
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name3-chlorobutyl 2,2-dimethylpropanoate
SMILESCC(Cl)CCOC(=O)C(C)(C)C
InChIInChI=1S/C9H17ClO2/c1-7(10)5-6-12-8(11)9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyQTCLAUPPYPSZPG-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.59
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

5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate
CID 102352469
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
3-methylbutyl acetate;propyl 2,2-dimethylpropanoate
CID 174975748
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
3-chlorobutyl butanoate
CID 11622436
2-[di(propan-2-yl)amino]ethyl 2,2-dimethylpropanoate
CID 134213072
2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024

Frequently Asked Questions

What is the IUPAC name of 3-chlorobutyl 2,2-dimethylpropanoate?
The IUPAC name of 3-chlorobutyl 2,2-dimethylpropanoate (CID 11672837) is 3-chlorobutyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-chlorobutyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-chlorobutyl 2,2-dimethylpropanoate is CC(Cl)CCOC(=O)C(C)(C)C.
What is the InChIKey of 3-chlorobutyl 2,2-dimethylpropanoate?
The InChIKey is QTCLAUPPYPSZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-7(10)5-6-12-8(11)9(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 3-chlorobutyl 2,2-dimethylpropanoate?
3-chlorobutyl 2,2-dimethylpropanoate has a molecular weight of 192.69 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobutyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11672837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).