methyl 4-chloro-2,2-dimethylpent-4-enoate

C8H13ClO2 — CID 522869

IUPACmethyl 4-chloro-2,2-dimethylpent-4-enoate
SMILESC=C(Cl)CC(C)(C)C(=O)OC
InChIInChI=1S/C8H13ClO2/c1-6(9)5-8(2,3)7(10)11-4/h1,5H2,2-4H3
InChIKeyNMIYZQVNXZOOPF-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.33
Rot. Bonds3

About methyl 4-chloro-2,2-dimethylpent-4-enoate

methyl 4-chloro-2,2-dimethylpent-4-enoate (PubChem CID 522869) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is methyl 4-chloro-2,2-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl 4-chloro-2,2-dimethylpent-4-enoate
PubChem CID522869
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namemethyl 4-chloro-2,2-dimethylpent-4-enoate
SMILESC=C(Cl)CC(C)(C)C(=O)OC
InChIInChI=1S/C8H13ClO2/c1-6(9)5-8(2,3)7(10)11-4/h1,5H2,2-4H3
InChIKeyNMIYZQVNXZOOPF-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2,2-dimethylpent-4-enoate?
The IUPAC name of methyl 4-chloro-2,2-dimethylpent-4-enoate (CID 522869) is methyl 4-chloro-2,2-dimethylpent-4-enoate.
What is the SMILES notation for methyl 4-chloro-2,2-dimethylpent-4-enoate?
The canonical SMILES for methyl 4-chloro-2,2-dimethylpent-4-enoate is C=C(Cl)CC(C)(C)C(=O)OC.
What is the InChIKey of methyl 4-chloro-2,2-dimethylpent-4-enoate?
The InChIKey is NMIYZQVNXZOOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-6(9)5-8(2,3)7(10)11-4/h1,5H2,2-4H3.
What are the key properties of methyl 4-chloro-2,2-dimethylpent-4-enoate?
methyl 4-chloro-2,2-dimethylpent-4-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2,2-dimethylpent-4-enoate is sourced from PubChem (CID 522869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).