tert-butyl 2-(chloromethyl)-2-methylbutanoate

C10H19ClO2 — CID 158378960

IUPACtert-butyl 2-(chloromethyl)-2-methylbutanoate
SMILESCCC(C)(CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19ClO2/c1-6-10(5,7-11)8(12)13-9(2,3)4/h6-7H2,1-5H3
InChIKeyHNAXPPSHPYEPLS-UHFFFAOYSA-N
MW206.71 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 2-(chloromethyl)-2-methylbutanoate

tert-butyl 2-(chloromethyl)-2-methylbutanoate (PubChem CID 158378960) has the molecular formula C10H19ClO2 and a molecular weight of 206.71 g/mol. Its IUPAC name is tert-butyl 2-(chloromethyl)-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(chloromethyl)-2-methylbutanoate
PubChem CID158378960
Molecular FormulaC10H19ClO2
Molecular Weight206.71 g/mol
Exact Mass206.11
IUPAC Nametert-butyl 2-(chloromethyl)-2-methylbutanoate
SMILESCCC(C)(CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19ClO2/c1-6-10(5,7-11)8(12)13-9(2,3)4/h6-7H2,1-5H3
InChIKeyHNAXPPSHPYEPLS-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.71
LogP ≤ 52.98
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

tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate
CID 89223123
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
tert-butyl 2,2-bis(methylperoxy)butanoate
CID 21117928
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
CID 59440671
tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate
CID 22559387
tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(chloromethyl)-2-methylbutanoate?
The IUPAC name of tert-butyl 2-(chloromethyl)-2-methylbutanoate (CID 158378960) is tert-butyl 2-(chloromethyl)-2-methylbutanoate.
What is the SMILES notation for tert-butyl 2-(chloromethyl)-2-methylbutanoate?
The canonical SMILES for tert-butyl 2-(chloromethyl)-2-methylbutanoate is CCC(C)(CCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(chloromethyl)-2-methylbutanoate?
The InChIKey is HNAXPPSHPYEPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO2/c1-6-10(5,7-11)8(12)13-9(2,3)4/h6-7H2,1-5H3.
What are the key properties of tert-butyl 2-(chloromethyl)-2-methylbutanoate?
tert-butyl 2-(chloromethyl)-2-methylbutanoate has a molecular weight of 206.71 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethyl)-2-methylbutanoate is sourced from PubChem (CID 158378960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).