(1-chloro-2-methylbutan-2-yl) prop-2-enoate

C8H13ClO2 — CID 20643700

IUPAC(1-chloro-2-methylbutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)CCl
InChIInChI=1S/C8H13ClO2/c1-4-7(10)11-8(3,5-2)6-9/h4H,1,5-6H2,2-3H3
InChIKeyJGHOYWICJLGTRA-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds4

About (1-chloro-2-methylbutan-2-yl) prop-2-enoate

(1-chloro-2-methylbutan-2-yl) prop-2-enoate (PubChem CID 20643700) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is (1-chloro-2-methylbutan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-chloro-2-methylbutan-2-yl) prop-2-enoate
PubChem CID20643700
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name(1-chloro-2-methylbutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)CCl
InChIInChI=1S/C8H13ClO2/c1-4-7(10)11-8(3,5-2)6-9/h4H,1,5-6H2,2-3H3
InChIKeyJGHOYWICJLGTRA-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylhexan-3-yl prop-2-enoate
CID 87498844
(1-chloro-2-methylbutan-2-yl) acetate
CID 23269035
[2-methyl-2-[(2S)-2-methyl-2-prop-2-enoyloxybutoxy]butyl] prop-2-enoate
CID 118346070
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate
CID 122494016
(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
CID 174476432
3-ethylpent-1-en-3-yl prop-2-enoate
CID 135009193
(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate
CID 20643698
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
2-ethyl-2-prop-2-enoyloxypropanedioic acid
CID 174894826
(3-ethyl-4-methyloctan-3-yl) prop-2-enoate
CID 164546565

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methylbutan-2-yl) prop-2-enoate?
The IUPAC name of (1-chloro-2-methylbutan-2-yl) prop-2-enoate (CID 20643700) is (1-chloro-2-methylbutan-2-yl) prop-2-enoate.
What is the SMILES notation for (1-chloro-2-methylbutan-2-yl) prop-2-enoate?
The canonical SMILES for (1-chloro-2-methylbutan-2-yl) prop-2-enoate is C=CC(=O)OC(C)(CC)CCl.
What is the InChIKey of (1-chloro-2-methylbutan-2-yl) prop-2-enoate?
The InChIKey is JGHOYWICJLGTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-4-7(10)11-8(3,5-2)6-9/h4H,1,5-6H2,2-3H3.
What are the key properties of (1-chloro-2-methylbutan-2-yl) prop-2-enoate?
(1-chloro-2-methylbutan-2-yl) prop-2-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methylbutan-2-yl) prop-2-enoate is sourced from PubChem (CID 20643700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).