ethyl 4-chloro-2,2-dimethylpent-4-enoate

C9H15ClO2 — CID 3653118

IUPACethyl 4-chloro-2,2-dimethylpent-4-enoate
SMILESC=C(Cl)CC(C)(C)C(=O)OCC
InChIInChI=1S/C9H15ClO2/c1-5-12-8(11)9(3,4)6-7(2)10/h2,5-6H2,1,3-4H3
InChIKeyQVPAHMHJYDYAOS-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.72
Rot. Bonds4

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

ethyl 4-chloro-2,2-dimethylpent-4-enoate (PubChem CID 3653118) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is ethyl 4-chloro-2,2-dimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 4-chloro-2,2-dimethylpent-4-enoate
PubChem CID3653118
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Nameethyl 4-chloro-2,2-dimethylpent-4-enoate
SMILESC=C(Cl)CC(C)(C)C(=O)OCC
InChIInChI=1S/C9H15ClO2/c1-5-12-8(11)9(3,4)6-7(2)10/h2,5-6H2,1,3-4H3
InChIKeyQVPAHMHJYDYAOS-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2,2-dimethylpent-4-enoate?
The IUPAC name of ethyl 4-chloro-2,2-dimethylpent-4-enoate (CID 3653118) is ethyl 4-chloro-2,2-dimethylpent-4-enoate.
What is the SMILES notation for ethyl 4-chloro-2,2-dimethylpent-4-enoate?
The canonical SMILES for ethyl 4-chloro-2,2-dimethylpent-4-enoate is C=C(Cl)CC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 4-chloro-2,2-dimethylpent-4-enoate?
The InChIKey is QVPAHMHJYDYAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-5-12-8(11)9(3,4)6-7(2)10/h2,5-6H2,1,3-4H3.
What are the key properties of ethyl 4-chloro-2,2-dimethylpent-4-enoate?
ethyl 4-chloro-2,2-dimethylpent-4-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2,2-dimethylpent-4-enoate is sourced from PubChem (CID 3653118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).