methyl 2-chloro-2-propan-2-ylpent-4-enoate

C9H15ClO2 — CID 141138131

IUPACmethyl 2-chloro-2-propan-2-ylpent-4-enoate
SMILESC=CCC(Cl)(C(=O)OC)C(C)C
InChIInChI=1S/C9H15ClO2/c1-5-6-9(10,7(2)3)8(11)12-4/h5,7H,1,6H2,2-4H3
InChIKeyMOGMWUBIRHAPFT-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.37
Rot. Bonds4

About methyl 2-chloro-2-propan-2-ylpent-4-enoate

methyl 2-chloro-2-propan-2-ylpent-4-enoate (PubChem CID 141138131) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is methyl 2-chloro-2-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-chloro-2-propan-2-ylpent-4-enoate
PubChem CID141138131
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namemethyl 2-chloro-2-propan-2-ylpent-4-enoate
SMILESC=CCC(Cl)(C(=O)OC)C(C)C
InChIInChI=1S/C9H15ClO2/c1-5-6-9(10,7(2)3)8(11)12-4/h5,7H,1,6H2,2-4H3
InChIKeyMOGMWUBIRHAPFT-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-propan-2-ylpent-4-enoate?
The IUPAC name of methyl 2-chloro-2-propan-2-ylpent-4-enoate (CID 141138131) is methyl 2-chloro-2-propan-2-ylpent-4-enoate.
What is the SMILES notation for methyl 2-chloro-2-propan-2-ylpent-4-enoate?
The canonical SMILES for methyl 2-chloro-2-propan-2-ylpent-4-enoate is C=CCC(Cl)(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-chloro-2-propan-2-ylpent-4-enoate?
The InChIKey is MOGMWUBIRHAPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-5-6-9(10,7(2)3)8(11)12-4/h5,7H,1,6H2,2-4H3.
What are the key properties of methyl 2-chloro-2-propan-2-ylpent-4-enoate?
methyl 2-chloro-2-propan-2-ylpent-4-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-propan-2-ylpent-4-enoate is sourced from PubChem (CID 141138131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).