propan-2-yl 2,2-dichloropent-4-enoate

C8H12Cl2O2 — CID 135032026

IUPACpropan-2-yl 2,2-dichloropent-4-enoate
SMILESC=CCC(Cl)(Cl)C(=O)OC(C)C
InChIInChI=1S/C8H12Cl2O2/c1-4-5-8(9,10)7(11)12-6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyWTVNDHYTQUCUBR-UHFFFAOYSA-N
MW211.09 g/mol
LogP2.69
Rot. Bonds4

About propan-2-yl 2,2-dichloropent-4-enoate

propan-2-yl 2,2-dichloropent-4-enoate (PubChem CID 135032026) has the molecular formula C8H12Cl2O2 and a molecular weight of 211.09 g/mol. Its IUPAC name is propan-2-yl 2,2-dichloropent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dichloropent-4-enoate
PubChem CID135032026
Molecular FormulaC8H12Cl2O2
Molecular Weight211.09 g/mol
Exact Mass210.02
IUPAC Namepropan-2-yl 2,2-dichloropent-4-enoate
SMILESC=CCC(Cl)(Cl)C(=O)OC(C)C
InChIInChI=1S/C8H12Cl2O2/c1-4-5-8(9,10)7(11)12-6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyWTVNDHYTQUCUBR-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 52.69
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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Related Compounds

Smakccndqnanpd-hwkanzrosa-
CID 13085150
4-Penten-2-ol, trichloroacetate
CID 527609
Butanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 527674
Butanoic acid, 2-chloro, 4-pentenyl ester
CID 527681
Butanoic acid, 3-chloro, 1-methyl-3-butenyl ester
CID 527686
(6Z)-9,9-dichloro-2-methyl-3,4,5,8-tetrahydro-2H-oxecin-10-one
CID 131857780
Ethyl 2-chloropent-4-enoate
CID 12740743
Methyl 2,2-dichloropent-4-enoate
CID 14173755
butan-2-yl (E)-5-chloropent-4-enoate
CID 167613543
Ethyl 2-chloro-2-methylpent-4-enoate
CID 46845976
Prop-2-EN-1-YL 2,2-dichloropent-4-enoate
CID 71333922
2,2,6-trichloro-4-Hexenoic acid ethyl ester
CID 86181322

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-dichloropent-4-enoate?
The IUPAC name of propan-2-yl 2,2-dichloropent-4-enoate (CID 135032026) is propan-2-yl 2,2-dichloropent-4-enoate.
What is the SMILES notation for propan-2-yl 2,2-dichloropent-4-enoate?
The canonical SMILES for propan-2-yl 2,2-dichloropent-4-enoate is C=CCC(Cl)(Cl)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,2-dichloropent-4-enoate?
The InChIKey is WTVNDHYTQUCUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O2/c1-4-5-8(9,10)7(11)12-6(2)3/h4,6H,1,5H2,2-3H3.
What are the key properties of propan-2-yl 2,2-dichloropent-4-enoate?
propan-2-yl 2,2-dichloropent-4-enoate has a molecular weight of 211.09 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dichloropent-4-enoate is sourced from PubChem (CID 135032026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).